2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 433319
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1(c(CN2CC(N(CC=C(C)C)CC2)CCO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C21H29ClN4O/c1-17(2)7-10-25-12-11-24(15-19(25)8-13-27)16-20-4-3-9-26(20)21-6-5-18(22)14-23-21/h3-7,9,14,19,27H,8,10-13,15-16H2,1-2H3
• InChIKey: NEQNWPKJVCSSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69444466
• LogD (pH = 7.4): 2.4666111
• Log P: 3.4149826
• 摩尔折射率: 123.1882 cm^3
• 极化性: 43.405724 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -3.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7