N-[2-(2-chlorophenyl)-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 335279
• 分子式: C28H29ClN4O2
• 平均质量: 489.00846
• 单一同位素质量: 488.19790387
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2c3nccnc3ccc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1nccn2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C28H29ClN4O2/c1-32(28(34)26-10-5-17-35-26)25(18-21-6-2-3-8-23(21)29)20-11-15-33(16-12-20)19-22-7-4-9-24-27(22)31-14-13-30-24/h2-10,13-14,17,20,25H,11-12,15-16,18-19H2,1H3
• InChIKey: BYPABVZCDQFLMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4744993
• LogD (pH = 7.4): 3.1582093
• Log P: 4.5461435
• 摩尔折射率: 137.4374 cm^3
• 极化性: 54.181236 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7