N-[4-({2-methoxy-5-[({2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}imino)methyl]phenyl}methoxy)phenyl]acetamide

• ChemBase编号: 188180
• 分子式: C29H33N5O4
• 平均质量: 515.60342
• 单一同位素质量: 515.25325456
• SMILES: N1(C(c2cnccc2)CCCC1)CC(=O)NN=Cc1cc(c(cc1)OC)COc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)C=NNC(=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C29H33N5O4/c1-21(35)32-25-9-11-26(12-10-25)38-20-24-16-22(8-13-28(24)37-2)17-31-33-29(36)19-34-15-4-3-7-27(34)23-6-5-14-30-18-23/h5-6,8-14,16-18,27H,3-4,7,15,19-20H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: QJSJATAOSJNRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({2-methoxy-5-[({2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}imino)methyl]phenyl}methoxy)phenyl]acetamide
• IUPAC传统名: N-[4-({2-methoxy-5-[({2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}imino)methyl]phenyl}methoxy)phenyl]acetamide

登记号

• PubChem SID: 164244090
• PubChem CID: 3779181

理论计算性质

• Acid pKa: 11.702082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5552843
• LogD (pH = 7.4): 2.9188068
• Log P: 3.0642335
• 摩尔折射率: 147.6639 cm^3
• 极化性: 55.978523 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers & Conformers
• 分类: Derivatives & analogs of Natural Compounds