1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 685430
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: n1(nnnc1)c1cc(c(NC(=O)NCCN2C(CO)CCCC2)cc1)OC
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(cc1OC)n1cnnn1
• InChI: InChI=1S/C17H25N7O3/c1-27-16-10-13(24-12-19-21-22-24)5-6-15(16)20-17(26)18-7-9-23-8-3-2-4-14(23)11-25/h5-6,10,12,14,25H,2-4,7-9,11H2,1H3,(H2,18,20,26)
• InChIKey: XEMMMPCVPSSUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.520352
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.421395
• LogD (pH = 7.4): -0.647267
• Log P: 0.2195155
• 摩尔折射率: 104.0161 cm^3
• 极化性: 38.547585 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7