1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 848213
• 分子式: C19H24N6O2S
• 平均质量: 400.49786
• 单一同位素质量: 400.16814504
• SMILES: c1(nnn(c1)C1CCN(Cc2nc3c(s2)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H24N6O2S/c26-11-3-8-20-19(27)16-12-25(23-22-16)14-6-9-24(10-7-14)13-18-21-15-4-1-2-5-17(15)28-18/h1-2,4-5,12,14,26H,3,6-11,13H2,(H,20,27)
• InChIKey: ALTDSIYCFOCGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7242365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1476215
• LogD (pH = 7.4): 0.47734278
• Log P: 0.8149261
• 摩尔折射率: 118.5406 cm^3
• 极化性: 41.921764 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.89
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7