N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 363883
• 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(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(n(c1C)C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-18-15-22(19(2)26(18)4)24(28)25(3)16-20-9-8-13-27(17-20)14-12-21-10-6-7-11-23(21)29-5/h6-7,10-11,15,20H,8-9,12-14,16-17H2,1-5H3
• InChIKey: TWPWWRXMLZEXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethylpyrrole-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-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): 0.19412927
• LogD (pH = 7.4): 1.8188084
• Log P: 3.3583477
• 摩尔折射率: 120.8858 cm^3
• 极化性: 45.57161 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: 3.04
• LOG S: -4.69
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7