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

• ChemBase编号: 858912
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(OCC)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc(c1)OCC)OC
• InChI: InChI=1S/C25H34N2O5/c1-4-31-22-7-5-6-19(16-22)18-27-13-10-20(11-14-27)32-24-17-21(30-3)8-9-23(24)25(28)26-12-15-29-2/h5-9,16-17,20H,4,10-15,18H2,1-3H3,(H,26,28)
• InChIKey: RRXVOULRVPMAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11841729
• LogD (pH = 7.4): 1.8875127
• Log P: 2.6356602
• 摩尔折射率: 125.2785 cm^3
• 极化性: 48.371944 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.33
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7