1-(cyclohexylmethyl)-N-(furan-2-ylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide

• ChemBase编号: 740015
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2occc2)CCC)C1)CC1CCCCC1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H32N2O3/c1-2-12-22(16-19-9-6-13-26-19)21(25)18-10-11-20(24)23(15-18)14-17-7-4-3-5-8-17/h6,9,13,17-18H,2-5,7-8,10-12,14-16H2,1H3
• InChIKey: VKRRPXOFHNIVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(furan-2-ylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(furan-2-ylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(2-furylmethyl)-6-oxo-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8860297
• LogD (pH = 7.4): 2.8860302
• Log P: 2.8860302
• 摩尔折射率: 101.4782 cm^3
• 极化性: 39.460976 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 3.46
• LOG S: -4.78
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7