1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 679605
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-16-12-19(13-17(2)22-16)24-8-10-25(11-9-24)20(26)15-23(3)14-18-6-4-5-7-21-18/h4-7,12-13H,8-11,14-15H2,1-3H3
• InChIKey: YSULLLPMASEEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7796993
• LogD (pH = 7.4): -0.9456049
• Log P: 0.6801426
• 摩尔折射率: 103.1965 cm^3
• 极化性: 39.526573 Å^3
• 极化表面积: 52.57 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: 1.44
• LOG S: -1.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5