4-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pentanamide

• ChemBase编号: 642358
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: N(C(=O)CCC(N1CCN(CC1)C)C)(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCC(N1CCN(CC1)C)C)Cc1cscc1)C
• InChI: InChI=1S/C19H33N3OS/c1-16(2)13-22(14-18-7-12-24-15-18)19(23)6-5-17(3)21-10-8-20(4)9-11-21/h7,12,15-17H,5-6,8-11,13-14H2,1-4H3
• InChIKey: MWWPMNQPKYVLHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21629232
• LogD (pH = 7.4): 1.4738948
• Log P: 2.8471491
• 摩尔折射率: 103.0742 cm^3
• 极化性: 40.130653 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8