(3R,4S)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 602600
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H30N2O2/c1-15-14-21(13-10-19(15,2)22)16-8-11-20(12-9-16)17-6-4-5-7-18(17)23-3/h4-7,15-16,22H,8-14H2,1-3H3/t15-,19+/m1/s1
• InChIKey: SOQXQXBGKHRIQP-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1'-(2-methoxyphenyl)-3,4-dimethyl-1,4'-bipiperidin-4-ol

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.7
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.3984913
• LogD (pH = 7.4): -0.2716993
• Log P: 2.0283844
• 摩尔折射率: 95.1798 cm^3
• 极化性: 36.777527 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.718049
• 质子受体: 4