1-[(3-methylpyridin-2-yl)methyl]-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine

• ChemBase编号: 742965
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H25N3O2S/c1-15-4-2-8-21-16(15)14-22-9-11-23(12-10-22)20(24)19-7-6-18(26-19)17-5-3-13-25-17/h2,4,6-8,17H,3,5,9-14H2,1H3
• InChIKey: LKLXRPOHXHACGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3501685
• LogD (pH = 7.4): 2.602313
• Log P: 2.6067138
• 摩尔折射率: 103.4069 cm^3
• 极化性: 39.629055 Å^3
• 极化表面积: 45.67 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: 1.14
• LOG S: -1.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4