(1-benzothiophen-5-ylmethyl)[1-(4-methylpiperazin-1-yl)propan-2-yl]amine

• ChemBase编号: 396047
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: N1(CC(NCc2cc3c(scc3)cc2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(NCc1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C17H25N3S/c1-14(13-20-8-6-19(2)7-9-20)18-12-15-3-4-17-16(11-15)5-10-21-17/h3-5,10-11,14,18H,6-9,12-13H2,1-2H3
• InChIKey: GPPKACYTGUSIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-5-ylmethyl)[1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• IUPAC传统名: (1-benzothiophen-5-ylmethyl)[1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• 别名: (1-benzothien-5-ylmethyl)[1-methyl-2-(4-methylpiperazin-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9522142
• LogD (pH = 7.4): -0.051123817
• Log P: 2.6899586
• 摩尔折射率: 91.1341 cm^3
• 极化性: 36.976017 Å^3
• 极化表面积: 18.51 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.36
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5