N-[2-(2-chlorophenyl)-1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 865980
• 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(Cc2cc(F)ccc2)CC1)C)c1occc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C26H28ClFN2O2/c1-29(26(31)25-10-5-15-32-25)24(17-21-7-2-3-9-23(21)27)20-11-13-30(14-12-20)18-19-6-4-8-22(28)16-19/h2-10,15-16,20,24H,11-14,17-18H2,1H3
• InChIKey: NLIOVASRZRTENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(3-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): 2.7490208
• LogD (pH = 7.4): 4.522954
• Log P: 5.363013
• 摩尔折射率: 126.2614 cm^3
• 极化性: 48.112217 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: -5.16
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7