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

• ChemBase编号: 535165
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: N1(C(=O)c2nnccc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1cccnn1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)16-7-2-1-6-15(16)10-9-14-5-4-12-25(13-14)18(26)17-8-3-11-23-24-17/h1-3,6-8,11,14H,4-5,9-10,12-13H2
• InChIKey: LDARROLMUVNCHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5757732
• LogD (pH = 7.4): 3.575775
• Log P: 3.575775
• 摩尔折射率: 94.1485 cm^3
• 极化性: 34.125786 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5