1-(1-benzylpiperidin-4-yl)-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 365086
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(C(=O)NCC(OC)(C)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C23H37N3O2/c1-23(2,28-3)18-24-22(27)20-10-7-13-26(17-20)21-11-14-25(15-12-21)16-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,24,27)
• InChIKey: SPZLSLYGMRCIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-(2-methoxy-2-methylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.943009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.943558
• LogD (pH = 7.4): -0.68943137
• Log P: 2.2373765
• 摩尔折射率: 115.0991 cm^3
• 极化性: 45.138004 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7