[1-(6-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 794950
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N2CC(CO)(CCCc3ccccc3)CCC2)cc(ncn1)N
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ncnc(c1)N
• InChI: InChI=1S/C19H26N4O/c20-17-12-18(22-15-21-17)23-11-5-10-19(13-23,14-24)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,12,15,24H,4-5,8-11,13-14H2,(H2,20,21,22)
• InChIKey: ZOTMPAOQJWQQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(6-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(6-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

理论计算性质

JChem

• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.070503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7617232
• LogD (pH = 7.4): 3.0823476
• Log P: 3.297847
• 摩尔折射率: 99.1627 cm^3
• 极化性: 36.79256 Å^3

Provided by Chembridge

• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.13