4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 364744
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(N2CC(N(Cc3oc(cc3)C)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H24N4O3/c1-14-3-4-16(26-14)13-22-8-9-23(12-15(22)6-10-24)18-5-7-21-19(25-2)17(18)11-20/h3-5,7,15,24H,6,8-10,12-13H2,1-2H3
• InChIKey: YTIRFAKSNDGOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2390011
• LogD (pH = 7.4): 1.22297
• Log P: 1.4175252
• 摩尔折射率: 99.8592 cm^3
• 极化性: 37.471855 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.94
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6