(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 583638
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: C1([C@](CCN(C1)Cc1nc(ccc1)C)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C16H26N2O2/c1-13-6-5-7-14(17-13)10-18-9-8-16(19,12-20-4)15(2,3)11-18/h5-7,19H,8-12H2,1-4H3/t16-/m1/s1
• InChIKey: WCHDDPROVLCUAI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9502335
• LogD (pH = 7.4): 0.7011525
• Log P: 1.0763402
• 摩尔折射率: 79.9298 cm^3
• 极化性: 31.71584 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: 0.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4