1-[(3-fluorophenyl)methyl]-N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 508887
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c(ccc2OC)cccc3)C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)cccc2
• InChI: InChI=1S/C25H25FN2O3/c1-31-23-11-9-18-6-2-3-8-21(18)22(23)14-27-25(30)19-10-12-24(29)28(16-19)15-17-5-4-7-20(26)13-17/h2-9,11,13,19H,10,12,14-16H2,1H3,(H,27,30)
• InChIKey: ZWLVACIVTHVHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[(2-methoxy-1-naphthyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.884114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3074744
• LogD (pH = 7.4): 3.3074746
• Log P: 3.3074746
• 摩尔折射率: 116.9154 cm^3
• 极化性: 46.00208 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5