1-(4-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 336189
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: N1(C(=O)C)CCC(CC1)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CCN1CCCCC1C
• InChI: InChI=1S/C16H31N3O/c1-14-6-4-5-9-18(14)13-12-17(3)16-7-10-19(11-8-16)15(2)20/h14,16H,4-13H2,1-3H3
• InChIKey: HWWWWDSHDWFZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.275238
• LogD (pH = 7.4): -1.7554739
• Log P: 0.7294556
• 摩尔折射率: 84.2903 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 0.8
• LOG S: -1.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4