N-(2-methoxyethyl)-3-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 627551
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: s1c(ccc1C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28N2O3S/c1-16-6-7-20(27-16)15-23-11-8-18(9-12-23)26-19-5-3-4-17(14-19)21(24)22-10-13-25-2/h3-7,14,18H,8-13,15H2,1-2H3,(H,22,24)
• InChIKey: JRBAFZUERQPYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-(2-methoxyethyl)-3-({1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17563327
• LogD (pH = 7.4): 1.8992522
• Log P: 3.152937
• 摩尔折射率: 109.5497 cm^3
• 极化性: 41.9096 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: 3.12
• LOG S: -4.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7