1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 366099
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-2-3-16(21-12-14)19(26)6-10-23(11-7-19)18-20-8-4-17(22-18)24-9-5-15(25)13-24/h2-4,8,12,15,25-26H,5-7,9-11,13H2,1H3
• InChIKey: HPXPXJBNLJXGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.381809
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.17584163
• LogD (pH = 7.4): 1.3287402
• Log P: 1.4450673
• 摩尔折射率: 101.4367 cm^3
• 极化性: 37.64045 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.34
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3