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

• ChemBase编号: 712261
• 分子式: C21H27ClN2O4S
• 平均质量: 438.96808
• 单一同位素质量: 438.13800603
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2sc(cc2)Cl)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(s1)Cl)C(=O)NCCOC
• InChI: InChI=1S/C21H27ClN2O4S/c1-26-12-9-23-21(25)18-5-3-16(27-2)13-19(18)28-15-7-10-24(11-8-15)14-17-4-6-20(22)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,23,25)
• InChIKey: ZXMJASXZXWNUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.33
• LOG S: -4.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.2812831
• LogD (pH = 7.4): 2.846872
• Log P: 3.1194453
• 摩尔折射率: 114.9213 cm^3
• 极化性: 44.640568 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1