[1-(2,6-diaminopyrimidin-4-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 698880
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1c(N2CCC(Cc3cc(F)ccc3)(CC2)CO)cc(nc1N)N
• Canonical SMILES: OCC1(CCN(CC1)c1cc(N)nc(n1)N)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O/c18-13-3-1-2-12(8-13)10-17(11-24)4-6-23(7-5-17)15-9-14(19)21-16(20)22-15/h1-3,8-9,24H,4-7,10-11H2,(H4,19,20,21,22)
• InChIKey: YCCZSOHIGLGRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-diaminopyrimidin-4-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,6-diaminopyrimidin-4-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2,6-diaminopyrimidin-4-yl)-4-(3-fluorobenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090468
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.77201355
• LogD (pH = 7.4): 2.0639787
• Log P: 2.2453642
• 摩尔折射率: 94.9775 cm^3
• 极化性: 33.93897 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.14
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4