N-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 780197
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCCCC1)NCC1(CCN(Cc2cc3c(OCO3)cc2)CCC1)O
• Canonical SMILES: O=C(N1CCCCC1)NCC1(O)CCCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O4/c25-20(24-10-2-1-3-11-24)22-15-21(26)7-4-9-23(12-8-21)14-17-5-6-18-19(13-17)28-16-27-18/h5-6,13,26H,1-4,7-12,14-16H2,(H,22,25)
• InChIKey: ASOLOMDLCAORIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}piperidine-1-carboxamide
• 别名: N-{[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4-azepanyl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.276469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4448092
• LogD (pH = 7.4): 0.32629183
• Log P: 1.2831025
• 摩尔折射率: 106.6318 cm^3
• 极化性: 41.62065 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.69
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4