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

• ChemBase编号: 665715
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(noc1C1CCN(C(=O)CCC2N(C)CCCC2)CC1)C(C)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)18-20-19(25-21-18)15-9-12-23(13-10-15)17(24)8-7-16-6-4-5-11-22(16)3/h14-16H,4-13H2,1-3H3
• InChIKey: IFDNYTFSTHLICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 2-{3-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80289555
• LogD (pH = 7.4): 0.65321964
• Log P: 2.648
• 摩尔折射率: 99.6337 cm^3
• 极化性: 37.949524 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5