2-(1,4-dimethylpiperazin-2-yl)-1-(3,3-diphenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 451738
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C(=O)CC2N(CCN(C2)C)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-26-16-17-27(2)23(19-26)18-24(29)28-15-9-14-25(20-28,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23H,9,14-20H2,1-2H3
• InChIKey: WLWLVNPZVLSABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-(3,3-diphenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone
• 别名: 2-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,4-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41263717
• LogD (pH = 7.4): 2.1597679
• Log P: 3.3134093
• 摩尔折射率: 129.8041 cm^3
• 极化性: 46.708668 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4