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

• ChemBase编号: 592231
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2ccc(C#C)cc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1)C#C)OC
• InChI: InChI=1S/C25H30N2O4/c1-4-19-5-7-20(8-6-19)18-27-14-11-21(12-15-27)31-24-17-22(30-3)9-10-23(24)25(28)26-13-16-29-2/h1,5-10,17,21H,11-16,18H2,2-3H3,(H,26,28)
• InChIKey: OXKLABQJUDXGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08254873
• LogD (pH = 7.4): 1.6912099
• Log P: 2.5873587
• 摩尔折射率: 119.239 cm^3
• 极化性: 46.584927 Å^3
• 极化表面积: 60.03 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: 3.2
• LOG S: -4.55
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8