1-(5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 388584
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-13(22)17-9-10-18(25-17)19(23)21-11-3-4-15(12-21)20-14-5-7-16(24-2)8-6-14/h5-10,15,20H,3-4,11-12H2,1-2H3
• InChIKey: OTYUPAZOLKVTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0931013
• LogD (pH = 7.4): 2.4494727
• Log P: 2.4565988
• 摩尔折射率: 99.9638 cm^3
• 极化性: 37.333866 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4