4,4,4-trifluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 404264
• 分子式: C22H30F4N2O2
• 平均质量: 430.4794128
• 单一同位素质量: 430.22434109
• SMILES: N(C(=O)CCC(F)(F)F)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCC(F)(F)F
• InChI: InChI=1S/C22H30F4N2O2/c23-20-6-2-1-4-18(20)15-27-11-8-17(9-12-27)14-28(16-19-5-3-13-30-19)21(29)7-10-22(24,25)26/h1-2,4,6,17,19H,3,5,7-16H2
• InChIKey: QLUVYDFPVMFDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)butanamide
• 别名: 4,4,4-trifluoro-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0357447
• LogD (pH = 7.4): 2.8023295
• Log P: 3.5255008
• 摩尔折射率: 107.6233 cm^3
• 极化性: 40.700226 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8