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

• ChemBase编号: 394010
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CN(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H32N4O2/c1-15-21-19(26-22-15)13-16-8-11-23(12-9-16)20(25)17-5-4-10-24(14-17)18-6-2-3-7-18/h16-18H,2-14H2,1H3
• InChIKey: VKQDPXSWZKTFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclopentyl-3-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-cyclopentyl-3-({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): -1.3020554
• LogD (pH = 7.4): -0.31936243
• Log P: 2.2887976
• 摩尔折射率: 102.2973 cm^3
• 极化性: 38.98839 Å^3
• 极化表面积: 62.47 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: 2.18
• LOG S: -3.69
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4