1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 856869
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(CC(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)sc(nc1C)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H27N3O3S/c1-13-19(27-14(2)21-13)11-20(24)23-9-5-6-16(12-23)22-15-7-8-17(25-3)18(10-15)26-4/h7-8,10,16,22H,5-6,9,11-12H2,1-4H3
• InChIKey: QWEZHEWYRYQYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: N-(3,4-dimethoxyphenyl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5316193
• LogD (pH = 7.4): 1.7188063
• Log P: 1.7217917
• 摩尔折射率: 107.4263 cm^3
• 极化性: 40.787197 Å^3
• 极化表面积: 63.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.54
• 极化表面积: 63.69 Å^2