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

• ChemBase编号: 313941
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-22-17-23-10-12(11-24-17)16(26)25-7-5-14(6-8-25)27-15-4-2-3-13(9-15)18(19,20)21/h2-4,9-11,14H,5-8H2,1H3,(H,22,23,24)
• InChIKey: JMJBHXHYNQNNSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0292578
• LogD (pH = 7.4): 2.0293505
• Log P: 2.0293517
• 摩尔折射率: 95.6918 cm^3
• 极化性: 34.280277 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5