N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 751862
• 分子式: C24H37FN2O2
• 平均质量: 404.5611832
• 单一同位素质量: 404.28390665
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)CC(C)(C)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CC(C)(C)C
• InChI: InChI=1S/C24H37FN2O2/c1-24(2,3)15-23(28)27(18-21-8-6-14-29-21)16-19-10-12-26(13-11-19)17-20-7-4-5-9-22(20)25/h4-5,7,9,19,21H,6,8,10-18H2,1-3H3
• InChIKey: ITYMRVWFSHFJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3,3-dimethyl-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): 1.4326485
• LogD (pH = 7.4): 3.1992342
• Log P: 3.9224055
• 摩尔折射率: 115.8637 cm^3
• 极化性: 45.092346 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8