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

• ChemBase编号: 477929
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3cc4c(OCO4)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2)NC1CCCC1
• InChI: InChI=1S/C25H31N3O3/c29-25(27-21-3-1-2-4-21)19-6-8-22(9-7-19)28-13-11-20(12-14-28)26-16-18-5-10-23-24(15-18)31-17-30-23/h5-10,15,20-21,26H,1-4,11-14,16-17H2,(H,27,29)
• InChIKey: TYULSCSXJNEAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33140817
• LogD (pH = 7.4): 1.4425725
• Log P: 3.5017726
• 摩尔折射率: 121.4108 cm^3
• 极化性: 46.678043 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: 3.64
• LOG S: -5.31
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6