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

• ChemBase编号: 482999
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2sc(cc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(s1)C)OC
• InChI: InChI=1S/C22H30N2O4S/c1-16-4-6-19(29-16)15-24-11-8-17(9-12-24)28-21-14-18(27-3)5-7-20(21)22(25)23-10-13-26-2/h4-7,14,17H,8-13,15H2,1-3H3,(H,23,25)
• InChIKey: VYMCXSXHRXHQSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.060394716
• LogD (pH = 7.4): 1.7971703
• Log P: 2.9952655
• 摩尔折射率: 116.0129 cm^3
• 极化性: 44.441147 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.4
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7