N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase编号: 517314
• 分子式: C24H36FN3O2
• 平均质量: 417.5599432
• 单一同位素质量: 417.27915563
• SMILES: N1(C(=O)CCCC1)CCCC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCCN1CCCCC1=O)C
• InChI: InChI=1S/C24H36FN3O2/c1-26(23(29)9-5-14-28-13-3-2-8-24(28)30)19-21-11-16-27(17-12-21)15-10-20-6-4-7-22(25)18-20/h4,6-7,18,21H,2-3,5,8-17,19H2,1H3
• InChIKey: NNMQIZLOZWWZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-(2-oxo-1-piperidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5532366
• LogD (pH = 7.4): 1.1851134
• Log P: 2.3759453
• 摩尔折射率: 118.7633 cm^3
• 极化性: 45.541637 Å^3
• 极化表面积: 43.86 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: 2.85
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9