N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 753345
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1csc2c1ccc(C(=O)NCCN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H21N3O2S/c20-10-13-3-1-2-7-19(13)8-6-17-16(21)12-4-5-14-15(9-12)22-11-18-14/h4-5,9,11,13,20H,1-3,6-8,10H2,(H,17,21)
• InChIKey: HBPZAQVRWRRYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-6-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.519183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0360715
• LogD (pH = 7.4): 0.7275997
• Log P: 1.4264638
• 摩尔折射率: 87.2274 cm^3
• 极化性: 34.608646 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: 1.21
• LOG S: -2.56
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5