3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methyl-N-[3-(piperidin-1-yl)propyl]propanamide

• ChemBase编号: 600520
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1c(oc(n1)CCC(=O)N(CCCN1CCCCC1)C)C1CCCCC1
• Canonical SMILES: O=C(N(CCCN1CCCCC1)C)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-23(13-8-16-24-14-6-3-7-15-24)19(25)12-11-18-21-22-20(26-18)17-9-4-2-5-10-17/h17H,2-16H2,1H3
• InChIKey: JAGACODGNQXCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methyl-N-[3-(piperidin-1-yl)propyl]propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methyl-N-[3-(piperidin-1-yl)propyl]propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methyl-N-[3-(1-piperidinyl)propyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5744882
• LogD (pH = 7.4): -0.076274805
• Log P: 1.7085599
• 摩尔折射率: 104.6026 cm^3
• 极化性: 39.788136 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8