1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 636036
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1cc(F)ccc1)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H30FN3O2/c1-23-11-9-19(10-12-23)24(2)21(27)17-6-7-20(26)25(15-17)13-8-16-4-3-5-18(22)14-16/h3-5,14,17,19H,6-13,15H2,1-2H3
• InChIKey: KRDRVCJGEWUFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(1-methyl-4-piperidinyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.630592
• LogD (pH = 7.4): 0.109966874
• Log P: 1.2903394
• 摩尔折射率: 104.4922 cm^3
• 极化性: 40.101803 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.72
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5