1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 450593
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c1-22-13-15-4-5-16(23-15)17(21)20-9-7-19(8-10-20)12-14-3-2-6-18-11-14/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: HIXKANXBTXONKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0519992
• LogD (pH = 7.4): 1.5348126
• Log P: 1.5462561
• 摩尔折射率: 91.6767 cm^3
• 极化性: 34.913074 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5