4-(4-{[2-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 314265
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC1CCN(CC1)c1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H36N4O3/c1-34-24-11-5-20(6-12-24)13-17-28-22-14-18-31(19-15-22)23-9-7-21(8-10-23)26(32)30-25-4-2-3-16-29-27(25)33/h5-12,22,25,28H,2-4,13-19H2,1H3,(H,29,33)(H,30,32)/t25-/m0/s1
• InChIKey: KDIXVPCESCNYHB-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-(4-{[2-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-(4-{[2-(4-methoxyphenyl)ethyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.86
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 2.81

JChem

• Molar Refractivity: 135.1397 cm^3
• Polarizability: 51.550106 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.87756
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6140598
• LogD (pH = 7.4): -0.019763682
• Log P: 2.6118665