methyl 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 824144
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H22N2O4/c1-12-3-4-13(18-11-12)17(22)7-9-19(10-8-17)14(20)16(5-6-16)15(21)23-2/h3-4,11,22H,5-10H2,1-2H3
• InChIKey: DLSWNCQPGYASEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 13.397593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6197717
• LogD (pH = 7.4): 0.73662823
• Log P: 0.7383617
• 摩尔折射率: 83.3846 cm^3
• 极化性: 32.627003 Å^3
• 极化表面积: 79.73 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: -0.09
• LOG S: -2.75
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4