N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 663216
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c2cc(C(=O)NCCN3CC(CO)CCC3)ccc2sc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C16H21N3O2S/c20-10-12-2-1-6-19(9-12)7-5-17-16(21)13-3-4-15-14(8-13)18-11-22-15/h3-4,8,11-12,20H,1-2,5-7,9-10H2,(H,17,21)
• InChIKey: UICAKGDNCHOBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4676535
• LogD (pH = 7.4): 0.29939634
• Log P: 1.0266497
• 摩尔折射率: 87.5664 cm^3
• 极化性: 34.60665 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.1
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5