1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]azepane

• ChemBase编号: 859916
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H28N4O/c1-20-10-6-2-3-8-17(20)18(23)22-13-11-21(12-14-22)15-16-7-4-5-9-19-16/h4-5,7,9,17H,2-3,6,8,10-15H2,1H3
• InChIKey: GTBRYMOSXCZFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]azepane
• IUPAC传统名: 1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]azepane
• 别名: 1-methyl-2-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7712231
• LogD (pH = 7.4): 0.19980958
• Log P: 1.2508456
• 摩尔折射率: 92.1602 cm^3
• 极化性: 36.17309 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.98
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3