1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 721955
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: N1(C(=O)CCCc2sccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C22H27NO3S/c1-16-14-18(26-2)10-11-20(16)22(25)17-6-4-12-23(15-17)21(24)9-3-7-19-8-5-13-27-19/h5,8,10-11,13-14,17H,3-4,6-7,9,12,15H2,1-2H3
• InChIKey: WKNDCNGSXGKHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (4-methoxy-2-methylphenyl){1-[4-(2-thienyl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.679878
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3924294
• LogD (pH = 7.4): 4.39243
• Log P: 4.39243
• 摩尔折射率: 108.7765 cm^3
• 极化性: 41.803204 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6