(3R,4R)-4-(2-methoxyethyl)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-3-methylpiperidin-4-ol

• ChemBase编号: 597995
• 分子式: C15H27NO4
• 平均质量: 285.37918
• 单一同位素质量: 285.19400835
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)(CC1)COC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(COC)CC1
• InChI: InChI=1S/C15H27NO4/c1-12-10-16(8-6-15(12,18)7-9-19-2)13(17)14(4-5-14)11-20-3/h12,18H,4-11H2,1-3H3/t12-,15-/m1/s1
• InChIKey: MPZAOVZGEAUIJK-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15063472
• LogD (pH = 7.4): -0.15063427
• Log P: -0.15063423
• 摩尔折射率: 76.6246 cm^3
• 极化性: 30.145306 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.04
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6