N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 661555
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)C1NCC=C1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1C=CCN1)C
• InChI: InChI=1S/C21H31N3O2/c1-23(21(25)19-7-5-12-22-19)16-17-9-13-24(14-10-17)15-11-18-6-3-4-8-20(18)26-2/h3-8,17,19,22H,9-16H2,1-2H3
• InChIKey: JXYZXEVBHGFBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3684797
• LogD (pH = 7.4): -1.3382324
• Log P: 1.8360313
• 摩尔折射率: 106.5884 cm^3
• 极化性: 41.119698 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7