(3R,4R)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethylpiperidine-3,4-diol

• ChemBase编号: 365908
• 分子式: C20H32ClN3O2
• 平均质量: 381.93998
• 单一同位素质量: 381.21830496
• SMILES: N1(c2cc(Cl)ccc2)CCN(CC1)CCCN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H32ClN3O2/c1-2-20(26)7-10-23(16-19(20)25)9-4-8-22-11-13-24(14-12-22)18-6-3-5-17(21)15-18/h3,5-6,15,19,25-26H,2,4,7-14,16H2,1H3/t19-,20-/m1/s1
• InChIKey: DBUVXBHKRFRSOI-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3043854
• LogD (pH = 7.4): 0.3234565
• Log P: 2.041922
• 摩尔折射率: 108.2096 cm^3
• 极化性: 41.948685 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.56
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6