3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 545019
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C22H29N3O3/c1-15-20(16(2)24-22(28)23-15)11-12-21(27)25-13-4-3-7-18(25)10-9-17-6-5-8-19(26)14-17/h5-6,8,14,18,26H,3-4,7,9-13H2,1-2H3,(H,23,24,28)
• InChIKey: PLFGXEDXPJMEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-{2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 9.465594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.47464
• LogD (pH = 7.4): 3.4709973
• Log P: 3.4746938
• 摩尔折射率: 109.1181 cm^3
• 极化性: 41.772602 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.84
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6