1-(cyclohexylmethyl)-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 819500
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOC(C)C)CC1CCCCC1
• Canonical SMILES: CC(OCCCNC(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C19H34N2O3/c1-15(2)24-12-6-11-20-19(23)17-9-10-18(22)21(14-17)13-16-7-4-3-5-8-16/h15-17H,3-14H2,1-2H3,(H,20,23)
• InChIKey: QIRWWHSXMTVRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(3-isopropoxypropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(3-isopropoxypropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.012022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7846711
• LogD (pH = 7.4): 1.7846713
• Log P: 1.7846713
• 摩尔折射率: 95.3817 cm^3
• 极化性: 37.381138 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: 2.83
• LOG S: -3.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7