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

• ChemBase编号: 734585
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(c1n(ccc1)C)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccn1C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-21-14-11-18(12-15-21)23(16-10-17-7-4-3-5-8-17)20(24)19-9-6-13-22(19)2/h3-9,13,18H,10-12,14-16H2,1-2H3
• InChIKey: QSKDTJIYUOCQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.33339426
• LogD (pH = 7.4): 1.4193262
• Log P: 2.53474
• 摩尔折射率: 99.2815 cm^3
• 极化性: 37.769382 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 1.84
• LOG S: -3.15
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5