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

• ChemBase编号: 631351
• 分子式: C23H33F3N2O2
• 平均质量: 426.5155296
• 单一同位素质量: 426.24941297
• SMILES: N(C(=O)CCC(F)(F)F)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)CCC(F)(F)F
• InChI: InChI=1S/C23H33F3N2O2/c1-18-5-2-3-6-20(18)16-27-12-9-19(10-13-27)15-28(17-21-7-4-14-30-21)22(29)8-11-23(24,25)26/h2-3,5-6,19,21H,4,7-17H2,1H3
• InChIKey: HQZJYUPYNAHIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)butanamide
• 别名: 4,4,4-trifluoro-N-{[1-(2-methylbenzyl)-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): 0.60376585
• LogD (pH = 7.4): 2.0880196
• Log P: 3.8962202
• 摩尔折射率: 112.4481 cm^3
• 极化性: 42.69024 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: 3.54
• LOG S: -4.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8