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

• ChemBase编号: 485795
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)Cc2cscc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c1-22-17-6-4-15(5-7-17)19-16-3-2-9-20(12-16)18(21)11-14-8-10-23-13-14/h4-8,10,13,16,19H,2-3,9,11-12H2,1H3
• InChIKey: UGYIEBCAJKQSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: N-(4-methoxyphenyl)-1-(3-thienylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2428133
• LogD (pH = 7.4): 2.6068814
• Log P: 2.6142378
• 摩尔折射率: 94.0442 cm^3
• 极化性: 35.59981 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4