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

• ChemBase编号: 750446
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c3c(ccc2)cccc3)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C26H27FN2O2/c1-28(17-21-9-5-8-20-7-2-3-11-24(20)21)26(31)22-12-13-25(30)29(18-22)15-14-19-6-4-10-23(27)16-19/h2-11,16,22H,12-15,17-18H2,1H3
• InChIKey: TURBQTCUTPHGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-(1-naphthylmethyl)-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): 3.9774828
• LogD (pH = 7.4): 3.977483
• Log P: 3.977483
• 摩尔折射率: 120.1039 cm^3
• 极化性: 47.179317 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.76
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6