4-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 322581
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc(c[nH]1)Cl
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]cc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C19H24ClN3O/c1-22-10-8-17(9-11-22)23(12-7-15-5-3-2-4-6-15)19(24)18-13-16(20)14-21-18/h2-6,13-14,17,21H,7-12H2,1H3
• InChIKey: SWOAXVSWPSGCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.119156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.053925965
• LogD (pH = 7.4): 1.8080025
• Log P: 2.9151087
• 摩尔折射率: 99.1896 cm^3
• 极化性: 37.872326 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.58
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5