N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 697358
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(sc2c1CCCC2)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N4O2S/c24-16-11-23(12-18-21-14-5-1-2-7-17(14)26-18)10-8-13(16)22-19(25)15-6-3-4-9-20-15/h3-4,6,9,13,16,24H,1-2,5,7-8,10-12H2,(H,22,25)/t13-,16-/m1/s1
• InChIKey: RYTXHKCUDAGCLW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17252268
• LogD (pH = 7.4): 1.3749331
• Log P: 1.4672935
• 摩尔折射率: 100.1969 cm^3
• 极化性: 38.6083 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4