2-methoxy-4-({1-[methyl(1-methylpiperidin-4-yl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile

• ChemBase编号: 769243
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(OC(CN(C2CCN(CC2)C)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-5-6-7-17(15-24(3)16-9-12-23(2)13-10-16)26-19-8-11-22-20(25-4)18(19)14-21/h5,8,11,16-17H,1,6-7,9-10,12-13,15H2,2-4H3
• InChIKey: KJZJRRICLVSRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({1-[methyl(1-methylpiperidin-4-yl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-({1-[methyl(1-methylpiperidin-4-yl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(1-{[methyl(1-methylpiperidin-4-yl)amino]methyl}pent-4-en-1-yl)oxy]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6216197
• LogD (pH = 7.4): -0.20722175
• Log P: 2.460482
• 摩尔折射率: 104.5217 cm^3
• 极化性: 40.48643 Å^3
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.38
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 9