2-(1,4-dimethylpiperazin-2-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 489100
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1CN(C)CCN1C)Cc1cscc1)C
• InChI: InChI=1S/C17H29N3OS/c1-14(2)10-20(11-15-5-8-22-13-15)17(21)9-16-12-18(3)6-7-19(16)4/h5,8,13-14,16H,6-7,9-12H2,1-4H3
• InChIKey: VLVDXTLAEHIFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-isobutyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69195455
• LogD (pH = 7.4): 1.0568118
• Log P: 2.20168
• 摩尔折射率: 93.5706 cm^3
• 极化性: 36.446064 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6