2-[1-(1-methylpiperidin-4-yl)-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 729293
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: N1(C(CN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C27H35N5O/c1-30-12-9-23(10-13-30)32-15-14-31(20-24(32)11-16-33)19-21-17-28-27(29-18-21)26-8-4-6-22-5-2-3-7-25(22)26/h2-8,17-18,23-24,33H,9-16,19-20H2,1H3
• InChIKey: JKZOAGYQXHGKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-methyl-4-piperidinyl)-4-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5415163
• LogD (pH = 7.4): 0.6137899
• Log P: 2.634239
• 摩尔折射率: 145.4554 cm^3
• 极化性: 54.095055 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.24
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6