methyl 6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 623668
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C20H25N3O3/c1-26-20(25)17-13-19(22-14-21-17)23-11-9-16(10-12-23)18(24)8-7-15-5-3-2-4-6-15/h2-6,13-14,16,18,24H,7-12H2,1H3
• InChIKey: XSESBZPNPJKRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2373219
• LogD (pH = 7.4): 3.2376897
• Log P: 3.2376945
• 摩尔折射率: 101.2988 cm^3
• 极化性: 38.2514 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7