2-[4-(3,5-dimethylbenzoyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 653017
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H37N3O2/c1-17(2)24-8-5-21(6-9-24)26-11-10-25(16-22(26)7-12-27)23(28)20-14-18(3)13-19(4)15-20/h13-15,17,21-22,27H,5-12,16H2,1-4H3
• InChIKey: ITHSHNWKGIUCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethylbenzoyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,5-dimethylbenzoyl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3,5-dimethylbenzoyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6744325
• LogD (pH = 7.4): 0.2556222
• Log P: 2.3750145
• 摩尔折射率: 116.5087 cm^3
• 极化性: 44.689354 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: 2.23
• LOG S: -3.93
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5