3-[(3R,4S)-1-(2-ethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 606519
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccccc1CC
• InChI: InChI=1S/C22H35N3O2/c1-3-18-7-4-5-9-20(18)22(27)25-11-10-21(19(17-25)8-6-16-26)24-14-12-23(2)13-15-24/h4-5,7,9,19,21,26H,3,6,8,10-17H2,1-2H3/t19-,21+/m1/s1
• InChIKey: MCYAWXCYUZIJIX-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-ethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-ethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-ethylbenzoyl)-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): -1.1097996
• LogD (pH = 7.4): 0.5315067
• Log P: 2.0349362
• 摩尔折射率: 111.6203 cm^3
• 极化性: 42.924152 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: 0.64
• LOG S: -2.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6