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

• ChemBase编号: 450694
• 分子式: C21H24ClNO2S
• 平均质量: 389.93876
• 单一同位素质量: 389.12162769
• SMILES: N1(C(=O)CCCc2sccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C21H24ClNO2S/c1-15-13-17(22)9-10-19(15)21(25)16-5-3-11-23(14-16)20(24)8-2-6-18-7-4-12-26-18/h4,7,9-10,12-13,16H,2-3,5-6,8,11,14H2,1H3
• InChIKey: XDWZBKZXNIIVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4568
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1541452
• LogD (pH = 7.4): 5.1541457
• Log P: 5.1541457
• 摩尔折射率: 107.1181 cm^3
• 极化性: 41.16037 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.61
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6