N-cyclopropyl-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 638531
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c2nccnc2ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc2c1nccn2)NC1CC1
• InChI: InChI=1S/C23H29N5O2/c29-22(26-17-6-7-17)16-3-2-12-28(15-16)18-8-13-27(14-9-18)23(30)19-4-1-5-20-21(19)25-11-10-24-20/h1,4-5,10-11,16-18H,2-3,6-9,12-15H2,(H,26,29)
• InChIKey: ZOPLWKFBAJTIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(quinoxalin-5-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.562195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6191754
• LogD (pH = 7.4): -1.25181
• Log P: 0.735193
• 摩尔折射率: 113.9313 cm^3
• 极化性: 45.22338 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -1.02
• LOG S: -2.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4