1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 579418
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H29N5O/c1-14-4-2-3-9-23(14)15-12-22(13-15)18-19-8-5-17(20-18)21-10-6-16(24)7-11-21/h5,8,14-16,24H,2-4,6-7,9-13H2,1H3
• InChIKey: WDRXNDIUWVSJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8282835
• LogD (pH = 7.4): 1.2831748
• Log P: 2.0309541
• 摩尔折射率: 97.8444 cm^3
• 极化性: 36.556454 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3