1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 611850
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CC2CCN(CC2)CCC)CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-10-23-12-8-16(9-13-23)14-18(25)24-11-6-5-7-17(24)20-21-19(15(2)3)22-26-20/h15-17H,4-14H2,1-3H3
• InChIKey: JHEZHXNTIPCNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(1-propyl-4-piperidinyl)acetyl]piperidine

理论计算性质

JChem

• LogD (pH = 5.5): -0.10079598
• LogD (pH = 7.4): 1.3857058
• Log P: 3.3314228
• 摩尔折射率: 104.1021 cm^3
• 极化性: 39.786972 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0