2-(1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 416843
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H32N4O/c1-18-5-4-6-20(13-18)23-24-14-19(15-25-23)16-26-10-11-27(21-7-2-3-8-21)22(17-26)9-12-28/h4-6,13-15,21-22,28H,2-3,7-12,16-17H2,1H3
• InChIKey: MMCRLOKJHVIPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.101929136
• LogD (pH = 7.4): 1.7534896
• Log P: 3.3752751
• 摩尔折射率: 125.0085 cm^3
• 极化性: 44.918827 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6