2,3-dimethoxy-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 856729
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: C(=O)(c1scnc1)N1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C19H23N3O4S/c1-25-15-7-3-6-14(17(15)26-2)18(23)21-9-13-5-4-8-22(11-13)19(24)16-10-20-12-27-16/h3,6-7,10,12-13H,4-5,8-9,11H2,1-2H3,(H,21,23)
• InChIKey: AFLQOHMJBUHENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.821177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1334796
• LogD (pH = 7.4): 1.133484
• Log P: 1.1334842
• 摩尔折射率: 103.064 cm^3
• 极化性: 38.824066 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.35
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4