(3R,4R)-1-[(2-methylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 580711
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3cnc(nc3)C)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1cnc(nc1)C
• InChI: InChI=1S/C20H28N6O/c1-16-22-12-17(13-23-16)14-24-7-5-18(19(27)15-24)25-8-10-26(11-9-25)20-4-2-3-6-21-20/h2-4,6,12-13,18-19,27H,5,7-11,14-15H2,1H3/t18-,19-/m1/s1
• InChIKey: KRUKJDFFJYTWQY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-methylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-methylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1851366
• LogD (pH = 7.4): 0.13987
• Log P: 1.0327908
• 摩尔折射率: 107.1428 cm^3
• 极化性: 40.766724 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.0
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4