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

• ChemBase编号: 376562
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-2-3-16(18(25)22-13)19(26)23-7-4-14(5-8-23)17-20-6-9-24(17)10-15-11-27-12-21-15/h2-3,6,9,11-12,14H,4-5,7-8,10H2,1H3,(H,22,25)
• InChIKey: NGKZENHRNVJQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-3-({4-[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

• Acid pKa: 10.751446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24576373
• LogD (pH = 7.4): 0.38173366
• Log P: 0.40929794
• 摩尔折射率: 104.9415 cm^3
• 极化性: 38.889126 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: -0.74
• LOG S: -2.67
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4