1-(cyclohexylmethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 838918
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(cc1)OC)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-28-21-12-9-18(10-13-21)8-5-15-24-23(27)20-11-14-22(26)25(17-20)16-19-6-3-2-4-7-19/h9-10,12-13,19-20H,2-8,11,14-17H2,1H3,(H,24,27)
• InChIKey: ULNOHBDWCCGUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.821422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2983356
• LogD (pH = 7.4): 3.2983358
• Log P: 3.2983358
• 摩尔折射率: 110.7372 cm^3
• 极化性: 43.26822 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7