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

• ChemBase编号: 664690
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C(=C/c1ccccc1)/C)C(=O)NC1CC1
• InChI: InChI=1S/C26H32N2O3/c1-19(16-20-6-4-3-5-7-20)18-28-14-12-22(13-15-28)31-25-17-23(30-2)10-11-24(25)26(29)27-21-8-9-21/h3-7,10-11,16-17,21-22H,8-9,12-15,18H2,1-2H3,(H,27,29)/b19-16+
• InChIKey: GTXAOCOXWBSAQA-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0901996
• LogD (pH = 7.4): 2.8622837
• Log P: 3.8023403
• 摩尔折射率: 124.835 cm^3
• 极化性: 47.956486 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7