3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 834401
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(N(CC1)C)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(C(C1)(C)C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H37N3O2/c1-18(2)20-9-7-19(8-10-20)15-26-12-6-11-23(28,21(26)27)17-25-14-13-24(5)22(3,4)16-25/h7-10,18,28H,6,11-17H2,1-5H3
• InChIKey: JHLTWURCAFZKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4461444
• LogD (pH = 7.4): 1.0748218
• Log P: 2.8259256
• 摩尔折射率: 115.1421 cm^3
• 极化性: 44.983948 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: 2.76
• LOG S: -4.38
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5