2-(1-ethylpiperidin-4-yl)-1-(4-methoxy-4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 705202
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(CC1)(OC)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-3-22-13-9-18(10-14-22)17-20(24)23-15-11-21(25-2,12-16-23)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3
• InChIKey: MIAUYEZHZUFBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-(4-methoxy-4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-4-methoxy-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.165881
• LogD (pH = 7.4): 0.40437475
• Log P: 2.058527
• 摩尔折射率: 102.287 cm^3
• 极化性: 39.92222 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: 3.13
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5