4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(5-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 848754
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(Cc2ncc(cc2)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(Cc1ccc(cn1)C)C)OC
• InChI: InChI=1S/C25H35N3O4/c1-18-5-6-20(27-17-18)15-19(2)28-12-9-21(10-13-28)32-24-16-22(31-4)7-8-23(24)25(29)26-11-14-30-3/h5-8,16-17,19,21H,9-15H2,1-4H3,(H,26,29)
• InChIKey: OTHVXEXIAAMAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(5-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(5-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-methyl-2-(5-methyl-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): -0.43223825
• LogD (pH = 7.4): 1.3283966
• Log P: 2.467332
• 摩尔折射率: 125.547 cm^3
• 极化性: 48.48732 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: 2.38
• LOG S: -4.14
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8