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

• ChemBase编号: 448814
• 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(Cc2cc(c(cc2)O)OCC)CC1)C)c1occc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O4/c1-3-34-27-17-20(10-11-25(27)32)19-31-14-12-21(13-15-31)24(18-22-7-4-5-8-23(22)29)30(2)28(33)26-9-6-16-35-26/h4-11,16-17,21,24,32H,3,12-15,18-19H2,1-2H3
• InChIKey: BPFGYZVKRGLDEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4787173
• LogD (pH = 7.4): 4.251447
• Log P: 5.0020237
• 摩尔折射率: 139.2377 cm^3
• 极化性: 53.42198 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.53
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7