N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-ethyl-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 681775
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H30ClN3O/c1-3-20-10-11-21(24-20)22(27)25(2)15-18-5-4-13-26(16-18)14-12-17-6-8-19(23)9-7-17/h6-11,18,24H,3-5,12-16H2,1-2H3
• InChIKey: MMGQIVXYTVXWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-ethyl-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-ethyl-N-methyl-1H-pyrrole-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-ethyl-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.56

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.871378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8724148
• LogD (pH = 7.4): 2.392813
• Log P: 4.13935
• 摩尔折射率: 113.5825 cm^3
• 极化性: 43.224037 Å^3
• 极化表面积: 39.34 Å^2