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

• ChemBase编号: 346074
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(CC(C(=O)NCCCc2ccc(cc2)OC)CCC1=O)C1CC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H26N2O3/c1-24-17-9-4-14(5-10-17)3-2-12-20-19(23)15-6-11-18(22)21(13-15)16-7-8-16/h4-5,9-10,15-16H,2-3,6-8,11-13H2,1H3,(H,20,23)
• InChIKey: CQTXZMZUKPLRSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.649617
• LogD (pH = 7.4): 1.6496171
• Log P: 1.6496171
• 摩尔折射率: 92.2034 cm^3
• 极化性: 35.906734 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: 1.7
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6