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

• ChemBase编号: 857686
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1c(sc2c1CCCC2)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N5O2S/c24-15-10-23(11-17-21-13-3-1-2-4-16(13)26-17)8-5-12(15)22-18(25)14-9-19-6-7-20-14/h6-7,9,12,15,24H,1-5,8,10-11H2,(H,22,25)/t12-,15-/m1/s1
• InChIKey: YSFIVPFGAFFMEW-IUODEOHRSA-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]pyrazine-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]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0174055
• LogD (pH = 7.4): 0.16274641
• Log P: 0.24962103
• 摩尔折射率: 98.04 cm^3
• 极化性: 37.746826 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: 1.43
• LOG S: -3.14
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4