N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

• ChemBase编号: 605719
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c2c(sc1C)ccc(NC(=O)N1CCC(CC1)Oc1cnccc1)c2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-21-17-11-14(4-5-18(17)26-13)22-19(24)23-9-6-15(7-10-23)25-16-3-2-8-20-12-16/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,22,24)
• InChIKey: BKTDQTQYKVBIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8983965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9532921
• LogD (pH = 7.4): 2.02163
• Log P: 2.0225923
• 摩尔折射率: 100.7298 cm^3
• 极化性: 39.40504 Å^3
• 极化表面积: 67.35 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: 2.23
• LOG S: -3.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3