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

• ChemBase编号: 740900
• 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(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H32N2O2/c1-17(24)22-13-10-20(11-14-22)23-12-4-6-19(16-23)9-8-18-5-3-7-21(15-18)25-2/h3,5,7,15,19-20H,4,6,8-14,16H2,1-2H3
• InChIKey: FEFDSDZKJUYBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[2-(3-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): -0.93172807
• LogD (pH = 7.4): 0.009245085
• Log P: 2.524479
• 摩尔折射率: 102.0842 cm^3
• 极化性: 39.833458 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