2-methoxy-3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 777160
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(c3c(nccn3)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-27-19-18(21-8-9-22-19)23-13-6-17(7-14-23)25-12-4-5-16(15-25)20(26)24-10-2-3-11-24/h8-9,16-17H,2-7,10-15H2,1H3
• InChIKey: GUAMIIHAHPPVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine
• 别名: 1'-(3-methoxypyrazin-2-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3724806
• LogD (pH = 7.4): -0.99883753
• Log P: 0.97921985
• 摩尔折射率: 106.0986 cm^3
• 极化性: 40.383 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4