N-cyclopropyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 353994
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2c3nccnc3ccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1nccn2)Cc1ccccc1)C1CC1)c1ccco1
• InChI: InChI=1S/C30H32N4O2/c35-30(28-10-5-19-36-28)34(25-11-12-25)27(20-22-6-2-1-3-7-22)23-13-17-33(18-14-23)21-24-8-4-9-26-29(24)32-16-15-31-26/h1-10,15-16,19,23,25,27H,11-14,17-18,20-21H2
• InChIKey: IDSGWOGSUWGKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}furan-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(5-quinoxalinylmethyl)-4-piperidinyl]ethyl}-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.316956
• LogD (pH = 7.4): 2.9904072
• Log P: 4.4076633
• 摩尔折射率: 139.8438 cm^3
• 极化性: 55.295456 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8