3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase编号: 863681
• 分子式: C22H27ClN2O3S
• 平均质量: 434.97938
• 单一同位素质量: 434.14309141
• SMILES: c1(scc(c1)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1csc(c1)C(=O)C)Cl
• InChI: InChI=1S/C22H27ClN2O3S/c1-15(26)21-10-17(14-29-21)13-25-9-3-4-16(12-25)5-8-22(27)24-19-11-18(23)6-7-20(19)28-2/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: IUPMNYKUWNJGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0896425
• LogD (pH = 7.4): 3.7136955
• Log P: 4.0500813
• 摩尔折射率: 118.9197 cm^3
• 极化性: 45.292835 Å^3
• 极化表面积: 58.64 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: 3.77
• LOG S: -4.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7