N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 410997
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: C(=O)(c1cnc(nc1)NC)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H28FN5O/c1-23-21-24-12-18(13-25-21)20(28)26(2)14-17-4-3-10-27(15-17)11-9-16-5-7-19(22)8-6-16/h5-8,12-13,17H,3-4,9-11,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: HFVWKPNQKNCEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.821953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0044769
• LogD (pH = 7.4): 0.60023147
• Log P: 2.1840918
• 摩尔折射率: 111.4882 cm^3
• 极化性: 40.909897 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7