6-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 635955
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)O
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H27N3O2/c1-13-10-19(25-4)14(2)9-17(13)12-23-7-5-16(6-8-23)18-11-20(24)22-15(3)21-18/h9-11,16H,5-8,12H2,1-4H3,(H,21,22,24)
• InChIKey: BCDGZTVONYDGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.697072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9572368
• LogD (pH = 7.4): 2.6937973
• Log P: 4.055931
• 摩尔折射率: 101.1171 cm^3
• 极化性: 38.316124 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.61
• LOG S: -2.06
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4