(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]piperidine-1-carboxamide

• ChemBase编号: 318542
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C18H23N5O4/c1-11(2)23-9-17(20-21-23)19-18(25)22-6-5-13(14(24)8-22)12-3-4-15-16(7-12)27-10-26-15/h3-4,7,9,11,13-14,24H,5-6,8,10H2,1-2H3,(H,19,25)/t13-,14+/m0/s1
• InChIKey: YZJWDJIXZJEARZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]piperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-(1-isopropyl-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.865674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6370584
• LogD (pH = 7.4): 1.6369191
• Log P: 1.6370603
• 摩尔折射率: 109.9694 cm^3
• 极化性: 37.127987 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.41
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3