2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 345398
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)COc2c(CN3CC(N(CC3)C)C)cccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1CCN(C(C1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-8-10-24(11-9-17)21(25)16-26-20-7-5-4-6-19(20)15-23-13-12-22(3)18(2)14-23/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: XAYCMRRSNOURBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 1,2-dimethyl-4-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}piperazine

理论计算性质

JChem

• Acid pKa: 16.58602
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5612181
• LogD (pH = 7.4): 1.1978619
• Log P: 2.276444
• 摩尔折射率: 105.9236 cm^3
• 极化性: 41.432594 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5