3-chloro-1-[4-(diphenylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 79190
• 分子式: C23H28ClNO
• 平均质量: 369.92752
• 单一同位素质量: 369.1859422
• SMILES: N1(C(=O)C(CCl)(C)C)CCC(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: ClCC(C(=O)N1CCC(CC1)C(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H28ClNO/c1-23(2,17-24)22(26)25-15-13-20(14-16-25)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3
• InChIKey: WFQMVMMYLGLXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-[4-(diphenylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 3-chloro-1-[4-(diphenylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 1-(4-benzhydrylpiperidino)-3-chloro-2,2-dimethylpropan-1-one

登记号

• MDL号: MFCD00108087
• PubChem SID: 162043953
• PubChem CID: 2774815

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.427001
• LogD (pH = 7.4): 5.427002
• Log P: 5.427002
• 摩尔折射率: 108.8176 cm^3
• 极化性: 42.407272 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false