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

• ChemBase编号: 862824
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C)C
• InChI: InChI=1S/C22H27FN4O/c1-25-16-19(14-24)13-21(25)22(28)26(2)15-18-7-10-27(11-8-18)9-6-17-4-3-5-20(23)12-17/h3-5,12-13,16,18H,6-11,15H2,1-2H3
• InChIKey: VVVDYWOVSVMRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• 别名: 4-cyano-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-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): 0.064957224
• LogD (pH = 7.4): 1.803307
• Log P: 2.994139
• 摩尔折射率: 110.0375 cm^3
• 极化性: 41.012463 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: 1.55
• LOG S: -3.58
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 6