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

• ChemBase编号: 523832
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H32N2O2/c1-17(24)22-14-11-20(12-15-22)23-13-3-4-19(16-23)6-5-18-7-9-21(25-2)10-8-18/h7-10,19-20H,3-6,11-16H2,1-2H3
• InChIKey: IDEKKDHFHPTEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.934052
• LogD (pH = 7.4): -0.012257906
• Log P: 2.524479
• 摩尔折射率: 102.0842 cm^3
• 极化性: 39.832794 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4