methyl 6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 481557
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C19H23N3O3/c1-25-19(24)16-12-18(21-13-20-16)22-9-7-15(8-10-22)17(23)11-14-5-3-2-4-6-14/h2-6,12-13,15,17,23H,7-11H2,1H3
• InChIKey: CSUUSYJPPPFRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7927532
• LogD (pH = 7.4): 2.793121
• Log P: 2.7931259
• 摩尔折射率: 96.6978 cm^3
• 极化性: 36.411255 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6