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

• ChemBase编号: 726933
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-15-18(14-22-21(23-15)24(2)3)20(27)25-11-9-17(10-12-25)19(26)13-16-7-5-4-6-8-16/h4-8,14,17,19,26H,9-13H2,1-3H3
• InChIKey: LYBOMFJXQMZYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1165192
• LogD (pH = 7.4): 2.1174774
• Log P: 2.1174896
• 摩尔折射率: 108.1403 cm^3
• 极化性: 40.260765 Å^3
• 极化表面积: 69.56 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: 2.01
• LOG S: -3.6
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5