2-ethyl-5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidine

• ChemBase编号: 517563
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c1-2-19-25-12-17(13-26-19)20(28)27-10-4-6-16(14-27)9-8-15-5-3-7-18(11-15)21(22,23)24/h3,5,7,11-13,16H,2,4,6,8-10,14H2,1H3
• InChIKey: LZBGSSHFISJCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5046897
• LogD (pH = 7.4): 4.5047016
• Log P: 4.504702
• 摩尔折射率: 102.7297 cm^3
• 极化性: 37.690517 Å^3
• 极化表面积: 46.09 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: 3.28
• LOG S: -4.86
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6