N-cyclopentyl-4,4,4-trifluoro-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)butanamide

• ChemBase编号: 741678
• 分子式: C24H35F3N2O
• 平均质量: 424.5427096
• 单一同位素质量: 424.27014841
• SMILES: N(C(=O)CCC(F)(F)F)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCC(F)(F)F
• InChI: InChI=1S/C24H35F3N2O/c1-19-6-2-3-7-21(19)13-17-28-15-11-20(12-16-28)18-29(22-8-4-5-9-22)23(30)10-14-24(25,26)27/h2-3,6-7,20,22H,4-5,8-18H2,1H3
• InChIKey: VRUJGYPZSYWHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4,4,4-trifluoro-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)butanamide
• IUPAC传统名: N-cyclopentyl-4,4,4-trifluoro-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)butanamide
• 别名: N-cyclopentyl-4,4,4-trifluoro-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.80132
• LogD (pH = 7.4): 3.2402282
• Log P: 5.120994
• 摩尔折射率: 115.3616 cm^3
• 极化性: 43.719204 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8