3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-3-methylpiperidine

• ChemBase编号: 655350
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H23ClN2O3/c1-20(10-14-4-5-17-18(8-14)26-13-25-17)6-3-7-23(12-20)19(24)16-9-15(21)11-22(16)2/h4-5,8-9,11H,3,6-7,10,12-13H2,1-2H3
• InChIKey: AUHSDSJYCWCCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.89379
• LogD (pH = 7.4): 3.8937902
• Log P: 3.8937902
• 摩尔折射率: 100.7422 cm^3
• 极化性: 38.7563 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -6.59
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3