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

• ChemBase编号: 620489
• 分子式: C22H27ClN2O4S
• 平均质量: 450.97878
• 单一同位素质量: 450.13800603
• SMILES: c1(scc(c1)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(=O)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H27ClN2O4S/c1-15(26)21-11-16(14-30-21)13-25-8-5-18(6-9-25)29-20-4-3-17(12-19(20)23)22(27)24-7-10-28-2/h3-4,11-12,14,18H,5-10,13H2,1-2H3,(H,24,27)
• InChIKey: JWDOFQOWYRNCGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3333193
• LogD (pH = 7.4): 2.5678313
• Log P: 2.6687682
• 摩尔折射率: 119.701 cm^3
• 极化性: 45.83613 Å^3
• 极化表面积: 67.87 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: 2.81
• LOG S: -4.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8