1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 714585
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cnc(nc1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-20-12-17(13-21-14)19(24)22-9-7-16(8-10-22)18(23)11-15-5-3-2-4-6-15/h2-6,12-13,16,18,23H,7-11H2,1H3
• InChIKey: YEECCKUGBZNZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(2-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): 1.6340369
• LogD (pH = 7.4): 1.6340549
• Log P: 1.6340553
• 摩尔折射率: 93.7986 cm^3
• 极化性: 35.438786 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.94
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4