4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 328706
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(CC1CCCN(C1)C)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-24-11-6-9-19(15-24)17-26(12-10-18-7-4-3-5-8-18)22(27)21-13-20(14-23)16-25(21)2/h3-5,7-8,13,16,19H,6,9-12,15,17H2,1-2H3
• InChIKey: JWJDKOJUGKVUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22091766
• LogD (pH = 7.4): 1.4388295
• Log P: 2.8929937
• 摩尔折射率: 109.7223 cm^3
• 极化性: 41.436844 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.57
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 6