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

• ChemBase编号: 629130
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1sccc1C)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N2O3S/c1-15-9-12-28-21(15)14-24-10-7-17(8-11-24)27-20-13-18(26-2)5-6-19(20)22(25)23-16-3-4-16/h5-6,9,12-13,16-17H,3-4,7-8,10-11,14H2,1-2H3,(H,23,25)
• InChIKey: WEISZQPLNVBXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-({1-[(3-methyl-2-thienyl)methyl]-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): 0.31689376
• LogD (pH = 7.4): 2.0072083
• Log P: 3.3753662
• 摩尔折射率: 112.1655 cm^3
• 极化性: 43.006157 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: 3.31
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6