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

• ChemBase编号: 667266
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c[nH]cc1
• Canonical SMILES: CCN(C(=O)c1c[nH]cc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O2/c1-3-25(22(26)20-9-11-23-15-20)17-19-7-5-12-24(16-19)13-10-18-6-4-8-21(14-18)27-2/h4,6,8-9,11,14-15,19,23H,3,5,7,10,12-13,16-17H2,1-2H3
• InChIKey: WSJFZXUOPBDDJC-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-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.708224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04321074
• LogD (pH = 7.4): 1.6024119
• Log P: 3.092357
• 摩尔折射率: 110.4383 cm^3
• 极化性: 42.123352 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: 2.19
• LOG S: -3.76
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8