N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 403018
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)n(ccc1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccn1C)C
• InChI: InChI=1S/C22H31N3O2/c1-23-13-6-8-20(23)22(26)24(2)17-18-10-14-25(15-11-18)16-12-19-7-4-5-9-21(19)27-3/h4-9,13,18H,10-12,14-17H2,1-3H3
• InChIKey: XCLFGQWAECETHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2741182
• LogD (pH = 7.4): 1.386942
• Log P: 2.8376694
• 摩尔折射率: 110.5627 cm^3
• 极化性: 42.04282 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7