2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 468146
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(CC(=O)N2CCNCC2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CC(=O)N1CCNCC1)C
• InChI: InChI=1S/C20H32N4O/c1-22(2)15-17-6-8-18(9-7-17)19-5-3-4-12-24(19)16-20(25)23-13-10-21-11-14-23/h6-9,19,21H,3-5,10-16H2,1-2H3
• InChIKey: LAZRPNCGNMNRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-1-(piperazin-1-yl)ethanone
• 别名: N,N-dimethyl-1-(4-{1-[2-oxo-2-(1-piperazinyl)ethyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.3332767
• LogD (pH = 7.4): -1.2690884
• Log P: 1.348637
• 摩尔折射率: 103.4112 cm^3
• 极化性: 40.448387 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5