4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 785909
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(N2CC(N(Cc3sccc3)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C18H22N4O2S/c1-24-18-16(11-19)17(4-6-20-18)22-8-7-21(14(12-22)5-9-23)13-15-3-2-10-25-15/h2-4,6,10,14,23H,5,7-9,12-13H2,1H3
• InChIKey: DCUKTXBPJOALTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0650377
• LogD (pH = 7.4): 1.7086556
• Log P: 2.0705986
• 摩尔折射率: 99.2085 cm^3
• 极化性: 37.49327 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.01
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6