5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 456816
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5O2S/c24-16-4-3-13(8-20-16)18(25)23-6-1-2-14(9-23)17-19-5-7-22(17)10-15-11-26-12-21-15/h3-5,7-8,11-12,14H,1-2,6,9-10H2,(H,20,24)
• InChIKey: XEPXGTQITFVGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43011573
• LogD (pH = 7.4): 0.18486367
• Log P: 0.21094349
• 摩尔折射率: 98.8933 cm^3
• 极化性: 37.0565 Å^3
• 极化表面积: 80.12 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: -1.29
• LOG S: -2.1
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4