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

• ChemBase编号: 736014
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c([nH]cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C22H31N3O2/c1-17-21(8-12-23-17)22(26)24(2)16-19-10-14-25(15-11-19)13-9-18-4-6-20(27-3)7-5-18/h4-8,12,19,23H,9-11,13-16H2,1-3H3
• InChIKey: QAMOWOMFUDOPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.029176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34033602
• LogD (pH = 7.4): 1.2197598
• Log P: 2.8935535
• 摩尔折射率: 110.9382 cm^3
• 极化性: 42.04462 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: 2.16
• LOG S: -3.74
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7