1-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 350559
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(n(C2CC2)ccc1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cccn1C1CC1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-25-15-11-20(12-16-25)18-26(17-13-19-5-9-22(29-2)10-6-19)24(28)23-4-3-14-27(23)21-7-8-21/h3-6,9-10,14,20-21H,7-8,11-13,15-18H2,1-2H3
• InChIKey: ZIIMPOWMYWRKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-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): 0.12640887
• LogD (pH = 7.4): 1.7409567
• Log P: 3.303234
• 摩尔折射率: 117.7739 cm^3
• 极化性: 45.0732 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.04
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8