N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 445525
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(nc(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cnc1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C22H34N6O2/c1-25(2)22(30)19-14-23-15-20(24-19)26-12-7-18(8-13-26)28-11-5-6-17(16-28)21(29)27-9-3-4-10-27/h14-15,17-18H,3-13,16H2,1-2H3
• InChIKey: ZDKGEYQGARQUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1422267
• LogD (pH = 7.4): -1.8099531
• Log P: 0.22627632
• 摩尔折射率: 117.8217 cm^3
• 极化性: 44.39127 Å^3
• 极化表面积: 72.88 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: 0.6
• LOG S: -2.73
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4