2-chloro-6-methoxy-4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 581625
• 分子式: C19H22ClNO3S
• 平均质量: 379.90088
• 单一同位素质量: 379.10089225
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)Cl)CCC2)c(ccs1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2sccc2C)cc(c1O)Cl
• InChI: InChI=1S/C19H22ClNO3S/c1-12-5-7-25-19(12)17(22)14-4-3-6-21(11-14)10-13-8-15(20)18(23)16(9-13)24-2/h5,7-9,14,23H,3-4,6,10-11H2,1-2H3
• InChIKey: JGCURWMSQCMXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

Provided by Chembridge

• Log P: 4.2
• LOG S: -3.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 101.8257 cm^3
• 极化性: 39.12225 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.488477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1304867
• LogD (pH = 7.4): 4.3308806
• Log P: 4.315308