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

• ChemBase编号: 773201
• 分子式: C21H29F3N2O
• 平均质量: 382.4629696
• 单一同位素质量: 382.22319822
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O/c1-25-13-10-18(11-14-25)20(27)26-12-4-5-16(15-26)8-9-17-6-2-3-7-19(17)21(22,23)24/h2-3,6-7,16,18H,4-5,8-15H2,1H3
• InChIKey: GRPSNQINOVZQLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9377227
• LogD (pH = 7.4): 2.6159134
• Log P: 4.0198183
• 摩尔折射率: 101.8699 cm^3
• 极化性: 38.285915 Å^3
• 极化表面积: 23.55 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: 4.37
• LOG S: -5.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5