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

• ChemBase编号: 637661
• 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(Cc2ccc(F)cc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C26H28ClFN2O2/c1-29(26(31)25-7-4-16-32-25)24(17-21-5-2-3-6-23(21)27)20-12-14-30(15-13-20)18-19-8-10-22(28)11-9-19/h2-11,16,20,24H,12-15,17-18H2,1H3
• InChIKey: SHRNKNKEGGXVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(4-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): 2.7334194
• LogD (pH = 7.4): 4.5075307
• Log P: 5.363013
• 摩尔折射率: 126.2614 cm^3
• 极化性: 48.112232 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: -5.12
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7