N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-cyano-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 569696
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C22H27ClN4O/c1-25-15-19(13-24)12-21(25)22(28)26(2)14-18-4-3-10-27(16-18)11-9-17-5-7-20(23)8-6-17/h5-8,12,15,18H,3-4,9-11,14,16H2,1-2H3
• InChIKey: YWLMXSYMZDGVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-cyano-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-cyano-N,1-dimethylpyrrole-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-cyano-N,1-dimethyl-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): 0.24107972
• LogD (pH = 7.4): 1.7754656
• Log P: 3.4970384
• 摩尔折射率: 114.5271 cm^3
• 极化性: 43.215313 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: 2.05
• LOG S: -4.12
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 6