N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methyl-2-oxo-N-(oxolan-2-ylmethyl)pentanamide

• ChemBase编号: 352623
• 分子式: C24H35FN2O3
• 平均质量: 418.5447032
• 单一同位素质量: 418.26317121
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H35FN2O3/c1-18(2)14-23(28)24(29)27(17-21-7-5-13-30-21)15-19-9-11-26(12-10-19)16-20-6-3-4-8-22(20)25/h3-4,6,8,18-19,21H,5,7,9-17H2,1-2H3
• InChIKey: FTAJCJGSNVPNAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.081629
• LogD (pH = 7.4): 3.6429527
• Log P: 3.911578
• 摩尔折射率: 116.7346 cm^3
• 极化性: 45.177204 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8