3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 505678
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(nnnc1)c1ccc(NC(=O)NC2CCN(CC3OCCC3)CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H25N7O2/c26-18(20-14-3-5-16(6-4-14)25-13-19-22-23-25)21-15-7-9-24(10-8-15)12-17-2-1-11-27-17/h3-6,13,15,17H,1-2,7-12H2,(H2,20,21,26)
• InChIKey: XJBKZNVUBOCUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.531259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3306663
• LogD (pH = 7.4): -0.5884661
• Log P: 0.58390623
• 摩尔折射率: 105.1351 cm^3
• 极化性: 39.028522 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 0.58
• LOG S: -2.4
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5