[(1-{[1-(2-phenylpropyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase编号: 850992
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CCN(CC(c2ccccc2)C)CC1)CNC(=O)N
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)Cn1nnc(c1)CNC(=O)N
• InChI: InChI=1S/C19H28N6O/c1-15(17-5-3-2-4-6-17)12-24-9-7-16(8-10-24)13-25-14-18(22-23-25)11-21-19(20)26/h2-6,14-16H,7-13H2,1H3,(H3,20,21,26)
• InChIKey: AAYPUXAAGPHDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(2-phenylpropyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC传统名: (1-{[1-(2-phenylpropyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• 别名: N-[(1-{[1-(2-phenylpropyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.660962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8348105
• LogD (pH = 7.4): -0.6487293
• Log P: 1.5782855
• 摩尔折射率: 113.4984 cm^3
• 极化性: 39.093132 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7