N-methyl-N-(3-methylbutyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 557174
• 分子式: C20H39N3O
• 平均质量: 337.54316
• 单一同位素质量: 337.30931288
• SMILES: C1(C(=O)N(CCC(C)C)C)CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: CC(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C)C)C
• InChI: InChI=1S/C20H39N3O/c1-16(2)8-12-21(5)20(24)18-7-6-11-23(15-18)19-9-13-22(14-10-19)17(3)4/h16-19H,6-15H2,1-5H3
• InChIKey: SVIJTTUWHFSSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-methylbutyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-methyl-N-(3-methylbutyl)piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-methyl-N-(3-methylbutyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1157577
• LogD (pH = 7.4): -0.68275374
• Log P: 2.4707043
• 摩尔折射率: 102.8723 cm^3
• 极化性: 40.3829 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4