4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 603845
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCc3cc4c(OCO4)cc3)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H32N4O4/c31-25(29-22-3-1-2-12-27-26(22)32)19-5-7-21(8-6-19)30-13-10-20(11-14-30)28-16-18-4-9-23-24(15-18)34-17-33-23/h4-9,15,20,22,28H,1-3,10-14,16-17H2,(H,27,32)(H,29,31)/t22-/m0/s1
• InChIKey: KGRFIQCOWKQBCG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877496
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0662448
• LogD (pH = 7.4): 0.044911075
• Log P: 2.10411
• Molar Refractivity: 129.6884 cm^3
• Polarizability: 49.740013 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.39
• LOG S: -4.14
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6