N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 330797
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C28H34N2O5/c1-29(28(32)27-8-5-15-35-27)25(17-20-6-4-7-23(16-20)33-2)21-11-13-30(14-12-21)19-22-18-24(34-3)9-10-26(22)31/h4-10,15-16,18,21,25,31H,11-14,17,19H2,1-3H3
• InChIKey: FNQSXLOCKCOMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 8.544337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8180484
• LogD (pH = 7.4): 2.4125495
• Log P: 3.37621
• 摩尔折射率: 136.1475 cm^3
• 极化性: 52.228176 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.12
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 7