1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 553257
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12nn(nc1cccc2NC(=O)NCC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H24N6O2/c1-24-22-17-8-2-7-16(18(17)23-24)21-19(26)20-11-14-5-3-9-25(12-14)13-15-6-4-10-27-15/h2,4,6-8,10,14H,3,5,9,11-13H2,1H3,(H2,20,21,26)
• InChIKey: BKECSLNDIZELFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.506875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81762224
• LogD (pH = 7.4): 0.9520929
• Log P: 1.9281074
• 摩尔折射率: 115.2064 cm^3
• 极化性: 39.848866 Å^3
• 极化表面积: 88.22 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5