N-cyclopropyl-1-[1-(quinoxalin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 553076
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cnc2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C22H29N5O/c28-22(24-17-7-8-17)16-4-3-11-27(15-16)18-9-12-26(13-10-18)21-14-23-19-5-1-2-6-20(19)25-21/h1-2,5-6,14,16-18H,3-4,7-13,15H2,(H,24,28)
• InChIKey: SSHJPTRRPGXBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2283554
• LogD (pH = 7.4): 0.107002184
• Log P: 2.139702
• 摩尔折射率: 109.8016 cm^3
• 极化性: 43.529114 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: 0.93
• LOG S: -2.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4