(3R,4R)-4-cyclopropyl-1-[1-(2-methoxyphenyl)piperidin-4-yl]-3-methylpiperidin-4-ol

• ChemBase编号: 369312
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@]1([C@@H](CN(C2CCN(c3c(OC)cccc3)CC2)CC1)C)(C1CC1)O
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C21H32N2O2/c1-16-15-23(14-11-21(16,24)17-7-8-17)18-9-12-22(13-10-18)19-5-3-4-6-20(19)25-2/h3-6,16-18,24H,7-15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: FYJNCQZLIFGOLB-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97551847
• LogD (pH = 7.4): 0.1475944
• Log P: 2.4521537
• 摩尔折射率: 102.3732 cm^3
• 极化性: 39.73257 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: 2.93
• LOG S: -3.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4