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

• ChemBase编号: 386652
• 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(c(OC)ccc2)O)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C28H34N2O5/c1-29(28(32)26-11-6-16-35-26)24(18-20-7-4-9-23(17-20)33-2)21-12-14-30(15-13-21)19-22-8-5-10-25(34-3)27(22)31/h4-11,16-17,21,24,31H,12-15,18-19H2,1-3H3
• InChIKey: ZEFCCPWJCIIJNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.377947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8166837
• LogD (pH = 7.4): 2.3969953
• Log P: 3.2738326
• 摩尔折射率: 136.1475 cm^3
• 极化性: 52.23059 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: 3.17
• LOG S: -4.34
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 7