N-(1,3-benzothiazol-2-yl)-3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

• ChemBase编号: 779151
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CCN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H23N5O2S/c25-17(22-18-21-15-3-1-2-4-16(15)27-18)5-9-23-10-6-19(26,7-11-23)13-24-12-8-20-14-24/h1-4,8,12,14,26H,5-7,9-11,13H2,(H,21,22,25)
• InChIKey: HYPRWQNLKGQZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-yl)-3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-yl)-3-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• 别名: N-1,3-benzothiazol-2-yl-3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.7217655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6716979
• LogD (pH = 7.4): 0.43756765
• Log P: 1.3126986
• 摩尔折射率: 105.1478 cm^3
• 极化性: 41.154514 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.06
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6