(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(4-methylpyridine-3-carbonyl)piperidin-4-ol

• ChemBase编号: 726371
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)c1c(ccnc1)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnccc1C
• InChI: InChI=1S/C16H24N2O3/c1-12-5-7-17-9-13(12)14(19)18-8-6-16(20,11-21-4)15(2,3)10-18/h5,7,9,20H,6,8,10-11H2,1-4H3/t16-/m1/s1
• InChIKey: TXPXJBLBMNIIBU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(4-methylpyridine-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(4-methylpyridine-3-carbonyl)piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[(4-methylpyridin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6870263
• LogD (pH = 7.4): 0.7328895
• Log P: 0.73351514
• 摩尔折射率: 81.2308 cm^3
• 极化性: 31.198746 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.9
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3