(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 448735
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO4/c24-11-1-2-16-3-5-17(6-4-16)13-23-10-9-19(20(25)14-23)18-7-8-21-22(12-18)27-15-26-21/h3-8,12,19-20,24-25H,9-11,13-15H2/t19-,20+/m0/s1
• InChIKey: HBAUBMKQHIHXJY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.958452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36801356
• LogD (pH = 7.4): 1.380818
• Log P: 2.5186095
• 摩尔折射率: 100.8855 cm^3
• 极化性: 39.804325 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.44
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5