N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 415261
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H19N5O2S/c24-17-11-23(10-12-3-4-14-16(8-12)22-26-21-14)7-5-15(17)20-18(25)13-2-1-6-19-9-13/h1-4,6,8-9,15,17,24H,5,7,10-11H2,(H,20,25)/t15-,17-/m1/s1
• InChIKey: WODWAIXLZFHSOS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5891553
• LogD (pH = 7.4): 0.8532662
• Log P: 1.0345033
• 摩尔折射率: 99.5194 cm^3
• 极化性: 38.79364 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4