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

• ChemBase编号: 839046
• 分子式: C28H33ClN2O4
• 平均质量: 497.02562
• 单一同位素质量: 496.21288523
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)C)c1occc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O4/c1-3-34-25-11-6-9-22(27(25)32)19-31-15-13-20(14-16-31)24(18-21-8-4-5-10-23(21)29)30(2)28(33)26-12-7-17-35-26/h4-12,17,20,24,32H,3,13-16,18-19H2,1-2H3
• InChIKey: KDNXAJJNAUXEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 8.363157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9470117
• LogD (pH = 7.4): 3.5361736
• Log P: 4.400087
• 摩尔折射率: 139.2377 cm^3
• 极化性: 53.422215 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.51
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7