N-[2-(4-methoxyphenyl)ethyl]-1,2,5-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 839053
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(n(c1C)C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C24H35N3O2/c1-18-16-23(19(2)26(18)4)24(28)27(17-21-10-13-25(3)14-11-21)15-12-20-6-8-22(29-5)9-7-20/h6-9,16,21H,10-15,17H2,1-5H3
• InChIKey: BJRDMNLYUQCRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1,2,5-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1,2,5-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1,2,5-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1399658
• LogD (pH = 7.4): 1.7545137
• Log P: 3.316791
• 摩尔折射率: 120.9846 cm^3
• 极化性: 45.647636 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: 3.32
• LOG S: -4.93
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7