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

• ChemBase编号: 768618
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c([nH]cc1)C
• Canonical SMILES: CCN(C(=O)c1cc[nH]c1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3O/c1-4-26(23(27)22-9-13-24-19(22)3)17-20-10-14-25(15-11-20)16-12-21-8-6-5-7-18(21)2/h5-9,13,20,24H,4,10-12,14-17H2,1-3H3
• InChIKey: UUWPGFWYMAWPHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6017809
• LogD (pH = 7.4): 2.040688
• Log P: 3.9214542
• 摩尔折射率: 114.2648 cm^3
• 极化性: 43.150326 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7