1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 356813
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)c1cnc(nc1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1)C)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-15-21-13-18(14-22-15)20(25)23-11-9-17(10-12-23)19(24)8-7-16-5-3-2-4-6-16/h2-6,13-14,17,19,24H,7-12H2,1H3
• InChIKey: YAEFMYQCADJYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.054276
• LogD (pH = 7.4): 2.054294
• Log P: 2.0542943
• 摩尔折射率: 98.3996 cm^3
• 极化性: 37.280876 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: 0.95
• LOG S: -2.49
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5