2-(pyrazin-2-yl)-1-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 486957
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(c1c(OC2CCN(C(=O)Cc3nccnc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1)Cc1cnccn1
• InChI: InChI=1S/C22H26N4O3/c27-21(15-17-16-23-9-10-24-17)25-13-7-18(8-14-25)29-20-6-2-1-5-19(20)22(28)26-11-3-4-12-26/h1-2,5-6,9-10,16,18H,3-4,7-8,11-15H2
• InChIKey: MQYXWDOQGYNOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrazin-2-yl)-1-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyrazin-2-yl)-1-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}ethyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5579066
• LogD (pH = 7.4): 0.55791014
• Log P: 0.5579102
• 摩尔折射率: 108.6924 cm^3
• 极化性: 41.662003 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.51
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5