3-(2,4-dimethoxybenzoyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 434304
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(C(=O)C2CN(Cc3sc(cc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H25NO3S/c1-14-6-8-17(25-14)13-21-10-4-5-15(12-21)20(22)18-9-7-16(23-2)11-19(18)24-3/h6-9,11,15H,4-5,10,12-13H2,1-3H3
• InChIKey: KCGKYNZVRUJZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl){1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.208189
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4958545
• LogD (pH = 7.4): 3.2699683
• Log P: 4.1412992
• 摩尔折射率: 101.5183 cm^3
• 极化性: 39.110054 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.28
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4