2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 568152
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H24N4O2/c1-14-10-15(2)23-21(18(14)12-22)25-7-3-4-17(13-25)24-16-5-6-19-20(11-16)27-9-8-26-19/h5-6,10-11,17,24H,3-4,7-9,13H2,1-2H3
• InChIKey: JGQLVLGPEXMTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9959784
• LogD (pH = 7.4): 3.208893
• Log P: 3.2121587
• 摩尔折射率: 106.4489 cm^3
• 极化性: 39.453724 Å^3
• 极化表面积: 70.41 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.57
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 3