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

• ChemBase编号: 795110
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3cc4c(OCO4)cc3)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O3/c29-25(19-3-1-2-4-19)27-21-6-8-22(9-7-21)28-13-11-20(12-14-28)26-16-18-5-10-23-24(15-18)31-17-30-23/h5-10,15,19-20,26H,1-4,11-14,16-17H2,(H,27,29)
• InChIKey: UFAUFZXFFXNSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• 别名: N-(4-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80359894
• LogD (pH = 7.4): 1.9201266
• Log P: 3.9793983
• 摩尔折射率: 122.4867 cm^3
• 极化性: 46.884747 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.17
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6