N-(1,3-benzothiazol-6-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 316704
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C19H20N4O2S/c24-18(16-3-1-2-8-20-16)13-6-9-23(10-7-13)19(25)22-14-4-5-15-17(11-14)26-12-21-15/h1-5,8,11-13,18,24H,6-7,9-10H2,(H,22,25)
• InChIKey: BVBMENRCJJZUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-6-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-6-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-1,3-benzothiazol-6-yl-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.89266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.994348
• LogD (pH = 7.4): 2.043214
• Log P: 2.0438778
• 摩尔折射率: 100.6829 cm^3
• 极化性: 39.426003 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.71
• LOG S: -1.19
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3