3-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 383056
• 分子式: C20H39N3O
• 平均质量: 337.54316
• 单一同位素质量: 337.30931288
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(CC(C)(C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)CC(C)(C)C)C
• InChI: InChI=1S/C20H39N3O/c1-20(2,3)16-23-12-6-7-17(15-23)8-9-19(24)22(5)18-10-13-21(4)14-11-18/h17-18H,6-16H2,1-5H3
• InChIKey: OWOOHLJCWIWWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(2,2-dimethylpropyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.0973506
• LogD (pH = 7.4): -1.3057575
• Log P: 2.2639236
• 摩尔折射率: 102.6781 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: 2.15
• LOG S: -1.4
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6