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

• ChemBase编号: 740160
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CN(C(=O)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-18-16(24-19-12)10-14-5-8-20(9-6-14)17(23)15-4-3-7-21(11-15)13(2)22/h14-15H,3-11H2,1-2H3
• InChIKey: IBWKFHFVCDCJSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32561117
• LogD (pH = 7.4): 0.32561228
• Log P: 0.3256123
• 摩尔折射率: 90.1553 cm^3
• 极化性: 33.934433 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3