(3R,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 397332
• 分子式: C21H33ClN2O2
• 平均质量: 380.95192
• 单一同位素质量: 380.22305599
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(c2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C21H33ClN2O2/c1-16-4-5-19(14-20(16)22)23-10-6-18(7-11-23)24-12-8-21(25,9-13-26-3)17(2)15-24/h4-5,14,17-18,25H,6-13,15H2,1-3H3/t17-,21-/m1/s1
• InChIKey: JWVBZWIJXMETLZ-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44158036
• LogD (pH = 7.4): 0.79164505
• Log P: 2.959698
• 摩尔折射率: 109.7229 cm^3
• 极化性: 42.256195 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5