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

• ChemBase编号: 725045
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C17H28N4O2/c1-13-18-16(23-19-13)12-14-7-10-21(11-8-14)17(22)15-6-4-3-5-9-20(15)2/h14-15H,3-12H2,1-2H3
• InChIKey: LJBCTASJJWTSOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1405736
• LogD (pH = 7.4): 0.6441566
• Log P: 1.7230375
• 摩尔折射率: 90.2291 cm^3
• 极化性: 34.199585 Å^3
• 极化表面积: 62.47 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: 1.28
• LOG S: -2.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3