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

• ChemBase编号: 482220
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(F)ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-8-5-16(6-9-20)11-12-25-15-18(7-10-21(25)26)22(27)24-14-17-3-2-4-19(23)13-17/h2-6,8-9,13,18H,7,10-12,14-15H2,1H3,(H,24,27)
• InChIKey: JQNYPWXCVBQEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606659
• LogD (pH = 7.4): 2.606659
• Log P: 2.606659
• 摩尔折射率: 105.2202 cm^3
• 极化性: 40.365894 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.12
• LOG S: -4.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6