(4S)-1-[1-(4-chlorophenyl)piperidin-4-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 451018
• 分子式: C20H31ClN2O2
• 平均质量: 366.92534
• 单一同位素质量: 366.20740592
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H31ClN2O2/c1-19(2)14-23(13-10-20(19,24)15-25-3)18-8-11-22(12-9-18)17-6-4-16(21)5-7-17/h4-7,18,24H,8-15H2,1-3H3/t20-/m1/s1
• InChIKey: CTSMPTIFNIQQRP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[1-(4-chlorophenyl)piperidin-4-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[1-(4-chlorophenyl)piperidin-4-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1'-(4-chlorophenyl)-4-(methoxymethyl)-3,3-dimethyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48478067
• LogD (pH = 7.4): 0.8655829
• Log P: 2.8786683
• 摩尔折射率: 104.1592 cm^3
• 极化性: 40.481052 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4