1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 354915
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl)NC1CC1
• InChI: InChI=1S/C22H30ClN3O3/c23-19-12-21-20(28-14-29-21)11-16(19)13-25-7-5-18(6-8-25)26-9-3-15(4-10-26)22(27)24-17-1-2-17/h11-12,15,17-18H,1-10,13-14H2,(H,24,27)
• InChIKey: DBBCDQSZTWIOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7421068
• LogD (pH = 7.4): -0.29076198
• Log P: 2.1241355
• 摩尔折射率: 112.9355 cm^3
• 极化性: 44.371555 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.35
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5