3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 627605
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nccc1)N)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H22N4O/c18-17-14(5-3-9-20-17)11-21-10-4-7-16(12-21)22-13-15-6-1-2-8-19-15/h1-3,5-6,8-9,16H,4,7,10-13H2,(H2,18,20)
• InChIKey: GXOXINITPWMZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-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): -0.8738416
• LogD (pH = 7.4): 0.90586954
• Log P: 1.4693633
• 摩尔折射率: 87.6459 cm^3
• 极化性: 33.64024 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: 0.19
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5