3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-3-methylpiperidine

• ChemBase编号: 557121
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(n(cc1)C)C
• Canonical SMILES: O=C(c1ccn(c1C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O3/c1-15-17(7-10-22(15)3)20(24)23-9-4-8-21(2,13-23)12-16-5-6-18-19(11-16)26-14-25-18/h5-7,10-11H,4,8-9,12-14H2,1-3H3
• InChIKey: GXKZOKQDXAMZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,2-dimethylpyrrole-3-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1,2-dimethyl-1H-pyrrol-3-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): 3.5693054
• LogD (pH = 7.4): 3.5693057
• Log P: 3.5693057
• 摩尔折射率: 101.2096 cm^3
• 极化性: 38.616634 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: 3.27
• LOG S: -5.81
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3