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

• ChemBase编号: 700541
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: n1(c(CN2CC(N(Cc3oc(cc3)C)CC2)CCO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C22H27ClN4O2/c1-17-4-6-21(29-17)16-26-11-10-25(14-19(26)8-12-28)15-20-3-2-9-27(20)22-7-5-18(23)13-24-22/h2-7,9,13,19,28H,8,10-12,14-16H2,1H3
• InChIKey: JGJHRKXFWUXZJP-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-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6943716
• LogD (pH = 7.4): 2.4397085
• Log P: 3.0380175
• 摩尔折射率: 126.2232 cm^3
• 极化性: 44.506207 Å^3
• 极化表面积: 57.67 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: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.0
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7