N-cyclopropyl-4-methoxy-3-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 621053
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3cc(c(cc3C)C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cc(C)c(cc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H34N2O3/c1-17-13-19(3)21(14-18(17)2)16-28-11-9-23(10-12-28)31-25-15-20(5-8-24(25)30-4)26(29)27-22-6-7-22/h5,8,13-15,22-23H,6-7,9-12,16H2,1-4H3,(H,27,29)
• InChIKey: BYMRDXMHFITFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-{[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4438226
• LogD (pH = 7.4): 3.1402824
• Log P: 4.4893274
• 摩尔折射率: 125.358 cm^3
• 极化性: 47.88393 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6