3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 428429
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H22N4O2S/c1-12-19-14(11-25-12)10-21-5-7-22(8-6-21)18(24)15-9-13-3-2-4-16(13)20-17(15)23/h9,11H,2-8,10H2,1H3,(H,20,23)
• InChIKey: PMFMDFAWURAROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.96333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07307494
• LogD (pH = 7.4): 0.17917557
• Log P: 0.18366708
• 摩尔折射率: 98.3477 cm^3
• 极化性: 36.949726 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3