3-(1H-1,3-benzodiazol-2-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 331743
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-21-17(11-19(26)22-13)14-5-4-10-25(12-14)20(27)9-8-18-23-15-6-2-3-7-16(15)24-18/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: UWDZAVHRKISYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(1H-benzimidazol-2-yl)propanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.601127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2405305
• LogD (pH = 7.4): 2.4713159
• Log P: 2.475345
• 摩尔折射率: 101.7349 cm^3
• 极化性: 40.02772 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4