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

• ChemBase编号: 524713
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CCN(C(=O)C3CCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H32N4O3/c1-15-22-19(28-23-15)14-16-6-10-24(11-7-16)21(27)18-8-12-25(13-9-18)20(26)17-4-2-3-5-17/h16-18H,2-14H2,1H3
• InChIKey: QHNVIRBEIRSGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-(cyclopentylcarbonyl)-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): 1.7353463
• LogD (pH = 7.4): 1.7353482
• Log P: 1.7353482
• 摩尔折射率: 106.9105 cm^3
• 极化性: 40.54604 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: 1.54
• LOG S: -3.35
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4