N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 351407
• 分子式: C26H27ClF2N2O3
• 平均质量: 488.9539864
• 单一同位素质量: 488.16782685
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C26H27ClF2N2O3/c1-30(26(33)25-3-2-12-34-25)23(14-18-4-6-21(28)15-22(18)29)17-8-10-31(11-9-17)16-19-13-20(27)5-7-24(19)32/h2-7,12-13,15,17,23,32H,8-11,14,16H2,1H3
• InChIKey: ZMTYNTYMAJPFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 7.6993704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3748538
• LogD (pH = 7.4): 3.996346
• Log P: 4.2706428
• 摩尔折射率: 128.4587 cm^3
• 极化性: 48.444042 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.57
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7