3-[(3R,4S)-1-(2,5-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 514592
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)c2c(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)c1cc(C)ccc1C
• InChI: InChI=1S/C22H35N3O2/c1-17-6-7-18(2)20(15-17)22(27)25-9-8-21(19(16-25)5-4-14-26)24-12-10-23(3)11-13-24/h6-7,15,19,21,26H,4-5,8-14,16H2,1-3H3/t19-,21+/m1/s1
• InChIKey: COGOKZPNQNGXPE-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,5-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,5-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,5-dimethylbenzoyl)-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): -1.0424948
• LogD (pH = 7.4): 0.59771067
• Log P: 2.103789
• 摩尔折射率: 112.0605 cm^3
• 极化性: 42.846676 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5