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

• ChemBase编号: 774094
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)c1[nH]ccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc[nH]1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-22-13-9-18(10-14-22)16-23(20(24)19-8-5-12-21-19)15-11-17-6-3-2-4-7-17/h2-8,12,18,21H,9-11,13-16H2,1H3
• InChIKey: VNJLFDBSEQLZJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.75998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.40516037
• LogD (pH = 7.4): 1.2093872
• Log P: 2.7716646
• 摩尔折射率: 99.2028 cm^3
• 极化性: 37.852272 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: 1.66
• LOG S: -2.99
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6