2-(1,4-dimethylpiperazin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 407526
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N(Cc1ccc(s1)C)Cc1ccccn1)C
• InChI: InChI=1S/C20H28N4OS/c1-16-7-8-19(26-16)15-24(13-17-6-4-5-9-21-17)20(25)12-18-14-22(2)10-11-23(18)3/h4-9,18H,10-15H2,1-3H3
• InChIKey: XCBABIZFMXJSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55524755
• LogD (pH = 7.4): 1.2141685
• Log P: 2.3239496
• 摩尔折射率: 106.6003 cm^3
• 极化性: 41.37883 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.27
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6