{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 854028
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nccc1)N)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C17H22N4O/c18-17-14(4-3-9-20-17)12-21-10-6-13(7-11-21)16(22)15-5-1-2-8-19-15/h1-5,8-9,13,16,22H,6-7,10-12H2,(H2,18,20)
• InChIKey: VZDFEXATJPMRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4015479
• LogD (pH = 7.4): 0.41894108
• Log P: 1.0413909
• 摩尔折射率: 87.6788 cm^3
• 极化性: 33.566544 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 0.16
• LOG S: 0.53
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4