1-[2-(piperidin-1-ylmethyl)phenyl]-3-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 517546
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Nc1c(CN2CCCCC2)cccc1)C
• Canonical SMILES: O=C(NC(c1nncn1C(C)C)C)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-15(2)26-14-21-24-19(26)16(3)22-20(27)23-18-10-6-5-9-17(18)13-25-11-7-4-8-12-25/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3,(H2,22,23,27)
• InChIKey: RCNQUQLUIWVUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0479765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6206369
• LogD (pH = 7.4): 1.143679
• Log P: 2.1773908
• 摩尔折射率: 110.8477 cm^3
• 极化性: 40.998646 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6