1-cyclobutanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 463047
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CCN(C(=O)C3CCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H30N4O3/c1-14-21-18(27-22-14)13-15-5-9-23(10-6-15)20(26)17-7-11-24(12-8-17)19(25)16-3-2-4-16/h15-17H,2-13H2,1H3
• InChIKey: URHKNWKDHQPIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3151075
• LogD (pH = 7.4): 1.315109
• Log P: 1.315109
• 摩尔折射率: 102.3095 cm^3
• 极化性: 38.713043 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4