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

• ChemBase编号: 523354
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(nccc1CN1CCC(C(Cc2ccccc2)O)CC1)C(C)C
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccnc(n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-16(2)21-22-11-8-19(23-21)15-24-12-9-18(10-13-24)20(25)14-17-6-4-3-5-7-17/h3-8,11,16,18,20,25H,9-10,12-15H2,1-2H3
• InChIKey: ODSLNKBHKQXLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 1-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0732775
• LogD (pH = 7.4): 3.4917412
• Log P: 3.6619318
• 摩尔折射率: 102.1487 cm^3
• 极化性: 39.6657 Å^3
• 极化表面积: 49.25 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: 2.08
• LOG S: -2.44
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6