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

• ChemBase编号: 742879
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cc(n(c1C)C)C)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O/c1-18-15-22(19(2)25(18)4)23(27)26(14-12-20-9-6-5-7-10-20)17-21-11-8-13-24(3)16-21/h5-7,9-10,15,21H,8,11-14,16-17H2,1-4H3
• InChIKey: MSVNCWKGVBYMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4192407
• LogD (pH = 7.4): 2.089239
• Log P: 3.516019
• 摩尔折射率: 114.4226 cm^3
• 极化性: 43.144356 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.76
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6