N-cyclopropyl-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 551415
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc(C)cnc1C)NC1CC1
• InChI: InChI=1S/C20H31N5O/c1-14-12-21-15(2)19(22-14)24-10-7-18(8-11-24)25-9-3-4-16(13-25)20(26)23-17-5-6-17/h12,16-18H,3-11,13H2,1-2H3,(H,23,26)
• InChIKey: JMUTWGBEUBVXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3,6-dimethylpyrazin-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.512095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.729381
• LogD (pH = 7.4): -1.4014901
• Log P: 0.6412649
• 摩尔折射率: 103.2784 cm^3
• 极化性: 39.537468 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.42
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4