(3S,4S)-1-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 748592
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: c1(c(c(CN2CCN(CC2)CC)cc(c1)C)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C22H37N3O2/c1-5-23-8-10-24(11-9-23)14-19-12-17(2)13-20(18(19)3)15-25-7-6-22(4,27)21(26)16-25/h12-13,21,26-27H,5-11,14-16H2,1-4H3/t21-,22-/m0/s1
• InChIKey: UATTUWUIFHPSEJ-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.881059
• LogD (pH = 7.4): -0.45998883
• Log P: 1.9951513
• 摩尔折射率: 113.4841 cm^3
• 极化性: 44.003757 Å^3
• 极化表面积: 50.18 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.84
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5