2-(4-ethylpiperazine-1-carbonyl)-4-(thiophen-3-ylmethyl)morpholine

• ChemBase编号: 487294
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C(=O)(C1CN(Cc2cscc2)CCO1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1OCCN(C1)Cc1cscc1
• InChI: InChI=1S/C16H25N3O2S/c1-2-17-4-6-19(7-5-17)16(20)15-12-18(8-9-21-15)11-14-3-10-22-13-14/h3,10,13,15H,2,4-9,11-12H2,1H3
• InChIKey: CHUZOVURWIZHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazine-1-carbonyl)-4-(thiophen-3-ylmethyl)morpholine
• IUPAC传统名: 2-(4-ethylpiperazine-1-carbonyl)-4-(thiophen-3-ylmethyl)morpholine
• 别名: 2-[(4-ethyl-1-piperazinyl)carbonyl]-4-(3-thienylmethyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.856413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7284414
• LogD (pH = 7.4): 0.7781959
• Log P: 1.0108607
• 摩尔折射率: 89.0252 cm^3
• 极化性: 34.581665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4