N-(4-chlorophenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 490221
• 分子式: C20H23ClN2O2S
• 平均质量: 390.92682
• 单一同位素质量: 390.11687667
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H23ClN2O2S/c1-14-10-12-26-19(14)20(25)23-11-2-3-15(13-23)4-9-18(24)22-17-7-5-16(21)6-8-17/h5-8,10,12,15H,2-4,9,11,13H2,1H3,(H,22,24)
• InChIKey: OHOFQXVKBFHREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-chlorophenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-chlorophenyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.144689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.520122
• LogD (pH = 7.4): 4.520122
• Log P: 4.520122
• 摩尔折射率: 107.424 cm^3
• 极化性: 40.269695 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5