4-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 325120
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O/c1-13-16(11-25-19(24)26-13)18(28)27-10-4-5-14(12-27)8-9-15-6-2-3-7-17(15)20(21,22)23/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H2,24,25,26)
• InChIKey: BNLMAJWQDNSDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidin-2-amine
• 别名: 4-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.993673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4430773
• LogD (pH = 7.4): 3.4450614
• Log P: 3.445087
• 摩尔折射率: 102.7163 cm^3
• 极化性: 37.032997 Å^3
• 极化表面积: 72.11 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: 3.04
• LOG S: -4.66
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5