2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 467613
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H19N3O3/c1-12-2-3-14(9-20)19(21-12)22-7-6-15(16(23)10-22)13-4-5-17-18(8-13)25-11-24-17/h2-5,8,15-16,23H,6-7,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: DBQQYSYHKOMDFG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.454618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.338415
• LogD (pH = 7.4): 2.3429556
• Log P: 2.343014
• 摩尔折射率: 92.7933 cm^3
• 极化性: 35.258366 Å^3
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 2