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

• ChemBase编号: 392900
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c[nH]cc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cc[nH]c1)C
• InChI: InChI=1S/C21H29N3O2/c1-23(21(25)19-7-11-22-15-19)16-17-8-12-24(13-9-17)14-10-18-5-3-4-6-20(18)26-2/h3-7,11,15,17,22H,8-10,12-14,16H2,1-2H3
• InChIKey: LUJVLKUQHUVGKF-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-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4177954
• LogD (pH = 7.4): 1.2432648
• Log P: 2.6939924
• 摩尔折射率: 105.7885 cm^3
• 极化性: 40.28109 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7