1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea

• ChemBase编号: 830428
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1nc([nH]n1)CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H21N7O2/c1-22-8-6-13(7-9-22)24-12-4-2-11(3-5-12)17-15(23)16-10-14-18-20-21-19-14/h2-5,13H,6-10H2,1H3,(H2,16,17,23)(H,18,19,20,21)
• InChIKey: ZPFZIZMEJHTHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-(1H-tetrazol-5-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 4.1122437
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0042605
• LogD (pH = 7.4): -1.949053
• Log P: -1.9916306
• 摩尔折射率: 92.6089 cm^3
• 极化性: 33.577183 Å^3
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.05
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 5