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

• ChemBase ID: 818577
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C25H33N5O2/c31-24(29-23-6-2-4-15-28-25(23)32)19-7-9-22(10-8-19)30-17-12-21(13-18-30)27-16-11-20-5-1-3-14-26-20/h1,3,5,7-10,14,21,23,27H,2,4,6,11-13,15-18H2,(H,28,32)(H,29,31)/t23-/m0/s1
• InChIKey: USEUBQZKJPLFBC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877519
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6387461
• LogD (pH = 7.4): -0.79750264
• Log P: 1.5816888
• Molar Refractivity: 125.9418 cm^3
• Polarizability: 48.135105 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -4.57
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7