3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 484581
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-17(12-20-19(21-13)22(2)3)18(25)23-9-7-14(8-10-23)15-5-4-6-16(24)11-15/h4-6,11-12,14,24H,7-10H2,1-3H3
• InChIKey: OMSDFLFNFWPNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}phenol
• 别名: 3-(1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}piperidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2325335
• LogD (pH = 7.4): 2.2297494
• Log P: 2.2335517
• 摩尔折射率: 99.3267 cm^3
• 极化性: 36.641876 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3