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

• ChemBase编号: 524282
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)Cc2cscc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C19H24N2O3S/c1-23-17-6-5-15(11-18(17)24-2)20-16-4-3-8-21(12-16)19(22)10-14-7-9-25-13-14/h5-7,9,11,13,16,20H,3-4,8,10,12H2,1-2H3
• InChIKey: CROVWXCZAPNWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2682743
• LogD (pH = 7.4): 2.453605
• Log P: 2.4565666
• 摩尔折射率: 100.5074 cm^3
• 极化性: 38.130398 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4