N-butyl-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 461161
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC(C(=O)N(CCCC)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCCCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-3-4-11-21(2)19(24)16-8-9-18(23)22(14-16)12-10-15-6-5-7-17(20)13-15/h5-7,13,16H,3-4,8-12,14H2,1-2H3
• InChIKey: FWUUXKWOPIVUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.587432
• LogD (pH = 7.4): 2.5874321
• Log P: 2.5874321
• 摩尔折射率: 92.9147 cm^3
• 极化性: 35.620594 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5