1-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 447145
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-15(2)21-23-14-19(16(3)24-21)22(27)25-11-9-18(10-12-25)20(26)13-17-7-5-4-6-8-17/h4-8,14-15,18,20,26H,9-13H2,1-3H3
• InChIKey: VLVFZRATPYFYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0203009
• LogD (pH = 7.4): 3.020413
• Log P: 3.0204146
• 摩尔折射率: 107.5915 cm^3
• 极化性: 40.883457 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.39
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5