N-[2-(2-chlorophenyl)-1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 615460
• 分子式: C26H28ClFN2O2
• 平均质量: 454.9641232
• 单一同位素质量: 454.18233405
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2c(F)cccc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccccc1F)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C26H28ClFN2O2/c1-29(26(31)25-11-6-16-32-25)24(17-20-7-2-4-9-22(20)27)19-12-14-30(15-13-19)18-21-8-3-5-10-23(21)28/h2-11,16,19,24H,12-15,17-18H2,1H3
• InChIKey: QORXKAMQIRXOEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8918378
• LogD (pH = 7.4): 4.6564474
• Log P: 5.363013
• 摩尔折射率: 126.2614 cm^3
• 极化性: 48.112087 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.99
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7