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

• ChemBase编号: 828854
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(Cc2ncccc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(Cc1ccccn1)C)OC
• InChI: InChI=1S/C24H33N3O4/c1-18(16-19-6-4-5-11-25-19)27-13-9-20(10-14-27)31-23-17-21(30-3)7-8-22(23)24(28)26-12-15-29-2/h4-8,11,17-18,20H,9-10,12-16H2,1-3H3,(H,26,28)
• InChIKey: UCTRXWNHHRDFMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90705276
• LogD (pH = 7.4): 0.85224795
• Log P: 1.9539106
• 摩尔折射率: 120.5058 cm^3
• 极化性: 46.72375 Å^3
• 极化表面积: 72.92 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: 1.88
• LOG S: -3.67
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8