2-[1-(1-methylpiperidin-4-yl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 602665
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(CN2CC(N(CC2)C2CCN(CC2)C)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H33N5O/c1-24-12-7-19(8-13-24)26-15-14-25(18-21(26)9-16-28)17-20-5-4-11-27(20)22-6-2-3-10-23-22/h2-6,10-11,19,21,28H,7-9,12-18H2,1H3
• InChIKey: WEKYGSJWRNLQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-methyl-4-piperidinyl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8507328
• LogD (pH = 7.4): -0.71504897
• Log P: 1.4764979
• 摩尔折射率: 124.7163 cm^3
• 极化性: 44.430218 Å^3
• 极化表面积: 47.77 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: 1.79
• LOG S: -1.05
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6