N-(1-hydroxy-2-methylpropan-2-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 631477
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C23H37N3O2/c1-23(2,18-27)24-22(28)20-9-6-13-26(17-20)21-11-15-25(16-12-21)14-10-19-7-4-3-5-8-19/h3-5,7-8,20-21,27H,6,9-18H2,1-2H3,(H,24,28)
• InChIKey: RHLOONTWBXMITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.457622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5193295
• LogD (pH = 7.4): -1.0528657
• Log P: 1.8829112
• 摩尔折射率: 115.1029 cm^3
• 极化性: 44.988827 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.96
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7