2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]thiophen-3-amine

• ChemBase编号: 739942
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(ccs1)N
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1sccc1N
• InChI: InChI=1S/C14H23N3OS/c1-4-11-9-16(6-7-17(11)10(2)3)14(18)13-12(15)5-8-19-13/h5,8,10-11H,4,6-7,9,15H2,1-3H3
• InChIKey: CHQKTNQMWPVNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]thiophen-3-amine
• IUPAC传统名: 2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)thiophen-3-amine
• 别名: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-3-thiophenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39981383
• LogD (pH = 7.4): 2.1002057
• Log P: 2.5647936
• 摩尔折射率: 80.6804 cm^3
• 极化性: 30.325005 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.24
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3