1-[2-(3-methoxypropyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 356989
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1CCC(=O)N1C(CCCOC)CCCC1)c1cnccc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H26N4O3/c1-25-13-5-8-16-7-2-3-12-23(16)18(24)10-9-17-21-19(22-26-17)15-6-4-11-20-14-15/h4,6,11,14,16H,2-3,5,7-10,12-13H2,1H3
• InChIKey: CDPYFNRIQHBUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxypropyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[2-(3-methoxypropyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3-(5-{3-[2-(3-methoxypropyl)-1-piperidinyl]-3-oxopropyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8774792
• LogD (pH = 7.4): 1.8831923
• Log P: 1.8832657
• 摩尔折射率: 109.2436 cm^3
• 极化性: 38.10664 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8