2,5-dimethyl-3-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine

• ChemBase编号: 712808
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(N2CCC(CC2)Oc2ccc(C(=O)N3CCCC3)cc2)nc(cnc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1nc(C)cnc1C)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-15-23-17(2)21(24-16)25-13-9-20(10-14-25)28-19-7-5-18(6-8-19)22(27)26-11-3-4-12-26/h5-8,15,20H,3-4,9-14H2,1-2H3
• InChIKey: QTXGSQDZTQUJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8585513
• LogD (pH = 7.4): 1.8591363
• Log P: 1.8591437
• 摩尔折射率: 110.0663 cm^3
• 极化性: 41.42527 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4