3-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}propan-1-ol

• ChemBase编号: 477329
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-7-8-17(15(2)21-14)18-9-10-20-19(22-18)23-11-3-5-16(13-23)6-4-12-24/h7-10,16,24H,3-6,11-13H2,1-2H3
• InChIKey: BOLRDYVYIWOTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}propan-1-ol
• IUPAC传统名: 3-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}propan-1-ol
• 别名: 3-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0941458
• LogD (pH = 7.4): 2.571113
• Log P: 2.5825067
• 摩尔折射率: 96.6315 cm^3
• 极化性: 37.896046 Å^3
• 极化表面积: 62.14 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: 3.16
• LOG S: -4.28
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5