({1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea

• ChemBase编号: 382057
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H22N6O2/c19-18(25)20-10-15-12-24(22-21-15)16-3-6-23(7-4-16)11-13-1-2-17-14(9-13)5-8-26-17/h1-2,5,8-9,12,16H,3-4,6-7,10-11H2,(H3,19,20,25)
• InChIKey: SPJVGSYTKGYOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea
• IUPAC传统名: {1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methylurea
• 别名: N-({1-[1-(1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.7003765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.179168
• LogD (pH = 7.4): -0.41553417
• Log P: 0.6231741
• 摩尔折射率: 108.2949 cm^3
• 极化性: 38.019413 Å^3
• 极化表面积: 102.21 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: 0.47
• LOG S: -2.18
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5