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

• ChemBase编号: 701199
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc[nH]1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O2/c1-3-25(22(26)21-10-5-12-23-21)17-19-8-6-13-24(16-19)14-11-18-7-4-9-20(15-18)27-2/h4-5,7,9-10,12,15,19,23H,3,6,8,11,13-14,16-17H2,1-2H3
• InChIKey: JKYFXTZMHAFXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15093656
• LogD (pH = 7.4): 1.4744614
• Log P: 3.0123582
• 摩尔折射率: 110.3158 cm^3
• 极化性: 42.123924 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8