N-(2-methoxyethyl)-3-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 352085
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: C(=O)(CCN1CCN(CC1)C)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCN(CC1)C)Cc1cccs1
• InChI: InChI=1S/C16H27N3O2S/c1-17-7-9-18(10-8-17)6-5-16(20)19(11-12-21-2)14-15-4-3-13-22-15/h3-4,13H,5-12,14H2,1-2H3
• InChIKey: NGQNTOWJCMDMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: N-(2-methoxyethyl)-3-(4-methylpiperazin-1-yl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9422785
• LogD (pH = 7.4): -0.20153084
• Log P: 0.9830736
• 摩尔折射率: 90.9838 cm^3
• 极化性: 35.3074 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8