3-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

• ChemBase编号: 856196
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(nccc1)N)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Nc1ncccc1CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H28N4O/c18-17-15(6-4-7-19-17)12-21-10-5-11-22-16(14-21)13-20-8-2-1-3-9-20/h4,6-7,16H,1-3,5,8-14H2,(H2,18,19)
• InChIKey: MDNZIALTCBNEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• 别名: 3-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9628673
• LogD (pH = 7.4): -0.57103026
• Log P: 1.2327387
• 摩尔折射率: 91.2289 cm^3
• 极化性: 34.95507 Å^3
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.23
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 4