2-(2,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 759385
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H37N3O2/c1-18-6-7-19(2)21(15-18)16-23(28)26-9-8-22(20(17-26)5-4-14-27)25-12-10-24(3)11-13-25/h6-7,15,20,22,27H,4-5,8-14,16-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: QALOFBUUHSOWDM-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(2,5-dimethylphenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0669819
• LogD (pH = 7.4): 0.569867
• Log P: 2.0839543
• 摩尔折射率: 116.1119 cm^3
• 极化性: 44.9081 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.57
• LOG S: -3.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6