N-(1-hydroxy-2-methylpropan-2-yl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 714769
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(NC(CO)(C)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)(C)C
• InChI: InChI=1S/C23H37N3O2/c1-18-6-4-5-7-20(18)16-25-12-10-21(11-13-25)26-14-8-19(9-15-26)22(28)24-23(2,3)17-27/h4-7,19,21,27H,8-17H2,1-3H3,(H,24,28)
• InChIKey: RLCVCXSOEDBAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7279005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3620152
• LogD (pH = 7.4): -0.87689877
• Log P: 1.9517639
• 摩尔折射率: 115.5431 cm^3
• 极化性: 44.985973 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.15
• LOG S: -3.86
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6