1-[2-(pyridin-3-yl)piperidin-1-yl]-3-(3,4,5-trimethoxybenzoyl)thiourea

• ChemBase编号: 194645
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: N1(NC(=S)NC(=O)c2cc(c(c(c2)OC)OC)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC(=S)NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H26N4O4S/c1-27-17-11-15(12-18(28-2)19(17)29-3)20(26)23-21(30)24-25-10-5-4-8-16(25)14-7-6-9-22-13-14/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H2,23,24,26,30)
• InChIKey: WVURGXTYETZXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)piperidin-1-yl]-3-(3,4,5-trimethoxybenzoyl)thiourea
• IUPAC传统名: 1-[2-(pyridin-3-yl)piperidin-1-yl]-3-(3,4,5-trimethoxybenzoyl)thiourea

登记号

• PubChem SID: 164250555
• PubChem CID: 3849666

理论计算性质

• Acid pKa: 12.000117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.181553
• LogD (pH = 7.4): 2.1820173
• Log P: 2.182033
• 摩尔折射率: 118.1208 cm^3
• 极化性: 45.74158 Å^3
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds