(3R,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 764277
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H32N6O2/c1-22-10-12-23(13-11-22)16-5-9-25(14-17(16)27)19-20-6-2-18(21-19)24-7-3-15(26)4-8-24/h2,6,15-17,26-27H,3-5,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: LCVGIPKPYUEHGA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.160554
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6837368
• LogD (pH = 7.4): -0.9561578
• Log P: 0.040757343
• 摩尔折射率: 108.1616 cm^3
• 极化性: 40.557644 Å^3
• 极化表面积: 79.2 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -0.77
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3