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

• ChemBase编号: 465255
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)c([nH]cc1)C
• Canonical SMILES: Cc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C22H31N3O/c1-17-7-4-5-9-20(17)11-14-25-13-6-8-19(16-25)15-24(3)22(26)21-10-12-23-18(21)2/h4-5,7,9-10,12,19,23H,6,8,11,13-16H2,1-3H3
• InChIKey: ACTCQIOPRBNMIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26556402
• LogD (pH = 7.4): 1.663426
• Log P: 3.606203
• 摩尔折射率: 109.4174 cm^3
• 极化性: 41.305435 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6