(3R,4R)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 527217
• 分子式: C15H20Cl2N2O
• 平均质量: 315.2381
• 单一同位素质量: 314.09526863
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(Cl)cncc2Cl)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H20Cl2N2O/c1-10-8-19(5-4-15(10,20)11-2-3-11)9-12-13(16)6-18-7-14(12)17/h6-7,10-11,20H,2-5,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: WWVSATVZHVOKQT-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84841025
• LogD (pH = 7.4): 2.246111
• Log P: 2.4067886
• 摩尔折射率: 82.0257 cm^3
• 极化性: 32.329796 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.64
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3