1-cyclopropyl-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 519230
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cccn1C1CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-25(24(28)23-6-4-15-27(23)21-9-10-21)17-20-5-3-14-26(18-20)16-13-19-7-11-22(29-2)12-8-19/h4,6-8,11-12,15,20-21H,3,5,9-10,13-14,16-18H2,1-2H3
• InChIKey: VAFNGOVDLBJFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-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): 0.06991103
• LogD (pH = 7.4): 1.5796298
• Log P: 3.3447907
• 摩尔折射率: 117.6751 cm^3
• 极化性: 44.995777 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: 2.01
• LOG S: -3.8
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8