2-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 630203
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O/c1-3-21-24-14-19(15-25-21)22(28)26(2)16-17-8-11-27(12-9-17)13-10-18-6-4-5-7-20(18)23/h4-7,14-15,17H,3,8-13,16H2,1-2H3
• InChIKey: PUJNOWRSDRWMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11750833
• LogD (pH = 7.4): 1.8916818
• Log P: 3.0620978
• 摩尔折射率: 110.6985 cm^3
• 极化性: 41.52701 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7