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

• ChemBase编号: 554269
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C16H25N3O3/c1-11(2)8-14(20)12-4-6-19(7-5-12)15-9-13(16(21)22-3)17-10-18-15/h9-12,14,20H,4-8H2,1-3H3
• InChIKey: CAGYHHOHFVZYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.390537
• LogD (pH = 7.4): 2.390905
• Log P: 2.3909097
• 摩尔折射率: 85.7524 cm^3
• 极化性: 32.435406 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: 1.79
• LOG S: -2.97
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6