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

• ChemBase编号: 695067
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1(C(=O)CCC(C(=O)N(CCC2CCOCC2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H31FN2O3/c1-24(11-7-17-9-13-28-14-10-17)22(27)19-5-6-21(26)25(16-19)12-8-18-3-2-4-20(23)15-18/h2-4,15,17,19H,5-14,16H2,1H3
• InChIKey: NBBVCMFHLIOEIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0519345
• LogD (pH = 7.4): 2.051935
• Log P: 2.051935
• 摩尔折射率: 107.0126 cm^3
• 极化性: 41.12297 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7