1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 656143
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H31N3O3/c1-3-20(26)7-8-23(14-18(20)24)19(25)15-21-9-11-22(12-10-21)17-6-4-5-16(2)13-17/h4-6,13,18,24,26H,3,7-12,14-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: JMAXFVDZZXYFHL-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: (3R*,4R*)-4-ethyl-1-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10709764
• LogD (pH = 7.4): 0.931992
• Log P: 0.99108744
• 摩尔折射率: 103.2617 cm^3
• 极化性: 39.6933 Å^3
• 极化表面积: 67.25 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4