2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 571838
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(ncc(CN2CCC(C(Cc3ccccc3)O)CC2)cn1)N1CCCC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnc(nc1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-21(14-18-6-2-1-3-7-18)20-8-12-25(13-9-20)17-19-15-23-22(24-16-19)26-10-4-5-11-26/h1-3,6-7,15-16,20-21,27H,4-5,8-14,17H2
• InChIKey: ZFTNBWBHAJOLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-phenyl-1-(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7788089
• LogD (pH = 7.4): 2.504651
• Log P: 3.0353212
• 摩尔折射率: 110.7607 cm^3
• 极化性: 41.98439 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.22
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6