4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 772834
• Molecular Formular: C28H36N4O3
• Molecular Mass: 476.61044
• Monoisotopic Mass: 476.27874103
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NC[C@@H]3Oc4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C28H36N4O3/c33-27(31-25-6-3-4-16-29-28(25)34)21-8-11-23(12-9-21)32-17-14-22(15-18-32)30-19-24-13-10-20-5-1-2-7-26(20)35-24/h1-2,5,7-9,11-12,22,24-25,30H,3-4,6,10,13-19H2,(H,29,34)(H,31,33)/t24-,25+/m1/s1
• InChIKey: HOTCIHCBIKNHGF-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-(4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877512
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25827846
• LogD (pH = 7.4): 0.6339519
• Log P: 2.9446774
• Molar Refractivity: 137.4419 cm^3
• Polarizability: 52.66513 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.33
• LOG S: -5.61
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6