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

• ChemBase编号: 343358
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(noc1C)CC1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)22-8-4-17(5-9-22)13-19(24)23-10-6-16(7-11-23)12-18-20-15(3)25-21-18/h14,16-17H,4-13H2,1-3H3
• InChIKey: PWLHXVJFGNHNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6066447
• LogD (pH = 7.4): -0.1093413
• Log P: 1.8183829
• 摩尔折射率: 99.7806 cm^3
• 极化性: 37.873455 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: 1.79
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5