4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 606640
• Molecular Formular: C23H29ClN4O2S
• Molecular Mass: 461.01996
• Monoisotopic Mass: 460.16997487
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCc3sc(cc3)Cl)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C23H29ClN4O2S/c24-21-9-8-19(31-21)15-26-17-10-13-28(14-11-17)18-6-4-16(5-7-18)22(29)27-20-3-1-2-12-25-23(20)30/h4-9,17,20,26H,1-3,10-15H2,(H,25,30)(H,27,29)/t20-/m0/s1
• InChIKey: DVAFJRLKUIKOIL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11081187
• LogD (pH = 7.4): 1.5594318
• Log P: 3.1637986
• Molar Refractivity: 124.7761 cm^3
• Polarizability: 47.870865 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.22
• LOG S: -5.36
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6