N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 758108
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CNC(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H31N5O/c1-18(2)9-15(10-19(3,4)23-18)24-8-5-14(13-24)11-22-17(25)16-12-20-6-7-21-16/h6-7,12,14-15,23H,5,8-11,13H2,1-4H3,(H,22,25)
• InChIKey: CBLKDYKUOOBMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.522935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0916247
• LogD (pH = 7.4): -4.158346
• Log P: 0.12052416
• 摩尔折射率: 99.187 cm^3
• 极化性: 38.75324 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4