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

• ChemBase编号: 380643
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(CC(C(=O)N2CCC(Cc3nc(on3)C)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H30N4O3/c1-14-21-18(22-27-14)12-15-8-10-23(11-9-15)20(26)16-6-7-19(25)24(13-16)17-4-2-3-5-17/h15-17H,2-13H2,1H3
• InChIKey: YKKSDCUZSSJVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4078501
• LogD (pH = 7.4): 1.4078515
• Log P: 1.4078515
• 摩尔折射率: 101.9228 cm^3
• 极化性: 38.713062 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: 1.15
• LOG S: -2.91
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4