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

• ChemBase编号: 479809
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)CCc2sccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H26N2O3S/c1-24-18-9-7-15(13-19(18)25-2)21-16-5-3-11-22(14-16)20(23)10-8-17-6-4-12-26-17/h4,6-7,9,12-13,16,21H,3,5,8,10-11,14H2,1-2H3
• InChIKey: KRQYBWKUNHOQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.851202
• LogD (pH = 7.4): 3.0307267
• Log P: 3.0335746
• 摩尔折射率: 105.0465 cm^3
• 极化性: 39.970444 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5