2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase编号: 718261
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc2c(s1)cccc2C)NC(=O)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)CC(=O)Nc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H21N3O3S/c1-11-4-2-5-12-14(11)18-15(23-12)17-13(21)8-19-7-3-6-16(22,9-19)10-20/h2,4-5,20,22H,3,6-10H2,1H3,(H,17,18,21)
• InChIKey: KYEHLYPCTGKWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC传统名: 2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• 别名: 2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.618356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5853257
• LogD (pH = 7.4): 1.4159163
• Log P: 1.4494812
• 摩尔折射率: 89.6206 cm^3
• 极化性: 35.37242 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.03
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4