N-(1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 860304
• 分子式: C29H35FN2O4
• 平均质量: 494.5976032
• 单一同位素质量: 494.25808583
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc(c(cc3)O)OCC)CC2)C)c(occ1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H35FN2O4/c1-4-35-28-17-21(9-10-27(28)33)19-32-14-11-22(12-15-32)26(18-23-7-5-6-8-25(23)30)31(3)29(34)24-13-16-36-20(24)2/h5-10,13,16-17,22,26,33H,4,11-12,14-15,18-19H2,1-3H3
• InChIKey: GVIXQTKOHPVEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3108897
• LogD (pH = 7.4): 4.0835443
• Log P: 4.822434
• 摩尔折射率: 139.9215 cm^3
• 极化性: 52.97605 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: 4.47
• LOG S: -5.29
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7