1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 659856
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H32N2O/c1-17-6-3-4-8-20(17)10-9-19-7-5-13-23(16-19)21-11-14-22(15-12-21)18(2)24/h3-4,6,8,19,21H,5,7,9-16H2,1-2H3
• InChIKey: ICRNHLOBZUOHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[2-(2-methylphenyl)ethyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2641925
• LogD (pH = 7.4): 0.64702314
• Log P: 3.1955717
• 摩尔折射率: 100.6622 cm^3
• 极化性: 39.09783 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4