3-({1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 523984
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(c(cc(cc1)OC)OC)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C24H32N2O5/c1-28-14-11-25-24(27)18-5-4-6-22(15-18)31-20-9-12-26(13-10-20)17-19-7-8-21(29-2)16-23(19)30-3/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,25,27)
• InChIKey: XFMHOMIJRISIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-({1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-{[1-(2,4-dimethoxybenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15228786
• LogD (pH = 7.4): 1.8404022
• Log P: 2.2788522
• 摩尔折射率: 120.5299 cm^3
• 极化性: 46.530605 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.84
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7