4-(5-{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 401727
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(sc(C2N(Cc3nc(ccc3)C)CCC2)cc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(s1)C1CCCN1Cc1cccc(n1)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-4-2-5-15(22-14)12-23-10-3-6-16(23)17-7-8-18(27-17)20(26)24-11-9-21-19(25)13-24/h2,4-5,7-8,16H,3,6,9-13H2,1H3,(H,21,25)
• InChIKey: TWETVHJCEAYMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(5-{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-2-one
• 别名: 4-[(5-{1-[(6-methyl-2-pyridinyl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.375833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26655978
• LogD (pH = 7.4): 1.0419863
• Log P: 1.1663549
• 摩尔折射率: 104.7172 cm^3
• 极化性: 40.159954 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.56
• LOG S: -2.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4