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

• ChemBase编号: 338883
• 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(CCc3ccc(cc3)OC)CC2)C)n(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccn1C)C
• InChI: InChI=1S/C22H31N3O2/c1-23-13-4-5-21(23)22(26)24(2)17-19-11-15-25(16-12-19)14-10-18-6-8-20(27-3)9-7-18/h4-9,13,19H,10-12,14-17H2,1-3H3
• InChIKey: YJZNZWXMFUODLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• 别名: N-({1-[2-(4-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): -0.39622012
• LogD (pH = 7.4): 1.1638757
• Log P: 2.8376694
• 摩尔折射率: 110.5627 cm^3
• 极化性: 42.04129 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