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

• ChemBase编号: 611456
• 分子式: C20H21F3N2O
• 平均质量: 362.3887496
• 单一同位素质量: 362.16059796
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O/c21-20(22,23)18-7-1-4-15(12-18)8-9-16-5-3-11-25(14-16)19(26)17-6-2-10-24-13-17/h1-2,4,6-7,10,12-13,16H,3,5,8-9,11,14H2
• InChIKey: SXHCHXZTPOJQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1647496
• LogD (pH = 7.4): 4.169632
• Log P: 4.1696944
• 摩尔折射率: 94.6572 cm^3
• 极化性: 34.949062 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5