(3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 764918
• 分子式: C21H28ClN5O
• 平均质量: 401.93292
• 单一同位素质量: 401.19823822
• SMILES: N1([C@H]2[C@@H](CN(Cc3cnc(nc3)c3ccc(cc3)Cl)CC2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN5O/c1-25-8-10-27(11-9-25)19-6-7-26(15-20(19)28)14-16-12-23-21(24-13-16)17-2-4-18(22)5-3-17/h2-5,12-13,19-20,28H,6-11,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: XAFWSGFRKJGWCP-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6023064
• LogD (pH = 7.4): 0.6589292
• Log P: 2.0514462
• 摩尔折射率: 124.0792 cm^3
• 极化性: 44.67553 Å^3
• 极化表面积: 55.73 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: 1.03
• LOG S: -1.21
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4