2-[methyl(piperidin-4-yl)amino]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 494456
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CN(C2CCNCC2)C)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H32N4O/c1-16-4-6-19(7-5-16)23-12-13-24(17(2)14-23)20(25)15-22(3)18-8-10-21-11-9-18/h4-7,17-18,21H,8-15H2,1-3H3
• InChIKey: MTFPXNVNPIBLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
• 别名: N-methyl-N-{2-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-2-oxoethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7462404
• LogD (pH = 7.4): -1.1366099
• Log P: 1.6205567
• 摩尔折射率: 103.8533 cm^3
• 极化性: 39.984123 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.07
• LOG S: -3.48
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4