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

• ChemBase编号: 689360
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCCN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-23-14-16(13-21)12-19(23)20(25)22-9-11-24-10-5-8-18(15-24)17-6-3-2-4-7-17/h2-4,6-7,12,14,18H,5,8-11,15H2,1H3,(H,22,25)
• InChIKey: IRIOLOFEDXFOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18699853
• LogD (pH = 7.4): 1.58642
• Log P: 2.495007
• 摩尔折射率: 100.0154 cm^3
• 极化性: 37.672466 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5