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

• ChemBase编号: 733368
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C/C(=C/c2ccccc2)/C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C/C(=C/c1ccccc1)/C)OC
• InChI: InChI=1S/C26H34N2O4/c1-20(17-21-7-5-4-6-8-21)19-28-14-11-22(12-15-28)32-25-18-23(31-3)9-10-24(25)26(29)27-13-16-30-2/h4-10,17-18,22H,11-16,19H2,1-3H3,(H,27,29)/b20-17+
• InChIKey: KXZZMVIVBNVMIH-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}oxy)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): 0.5776184
• LogD (pH = 7.4): 2.3497002
• Log P: 3.2898004
• 摩尔折射率: 128.6673 cm^3
• 极化性: 49.37114 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.66
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8