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

• ChemBase编号: 830574
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-22-9-15(4-5-17(22)25)19(26)24-7-2-3-14(10-24)18-20-6-8-23(18)11-16-12-27-13-21-16/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3
• InChIKey: CXSPZPFILZHEPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2064369
• LogD (pH = 7.4): 0.4087897
• Log P: 0.43461955
• 摩尔折射率: 103.79 cm^3
• 极化性: 38.889038 Å^3
• 极化表面积: 71.33 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: -0.94
• LOG S: -2.5
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4