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

• ChemBase编号: 601847
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: N1(CC(C(=O)NCC(C)C)CCC1)C1CCN(CC1)C
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C)C
• InChI: InChI=1S/C16H31N3O/c1-13(2)11-17-16(20)14-5-4-8-19(12-14)15-6-9-18(3)10-7-15/h13-15H,4-12H2,1-3H3,(H,17,20)
• InChIKey: VXJPQVZMRDVLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: N-isobutyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.277594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.019645
• LogD (pH = 7.4): -1.8521119
• Log P: 1.1070303
• 摩尔折射率: 84.1302 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3