4-methoxy-N-(2-methoxyethyl)-2-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 720326
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2nc(ccc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc(n1)C)OC
• InChI: InChI=1S/C23H31N3O4/c1-17-5-4-6-18(25-17)16-26-12-9-19(10-13-26)30-22-15-20(29-3)7-8-21(22)23(27)24-11-14-28-2/h4-8,15,19H,9-14,16H2,1-3H3,(H,24,27)
• InChIKey: NMNYPZWQGBDQCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}oxy)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): -0.23717168
• LogD (pH = 7.4): 1.2320132
• Log P: 1.431693
• 摩尔折射率: 115.9791 cm^3
• 极化性: 44.881916 Å^3
• 极化表面积: 72.92 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: 1.93
• LOG S: -3.9
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7