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

• ChemBase编号: 349178
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(Nc1ccc(n2cncc2)cc1)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncc1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O2/c26-20(22-16-3-5-18(6-4-16)25-12-9-21-15-25)23-17-7-10-24(11-8-17)14-19-2-1-13-27-19/h3-6,9,12,15,17,19H,1-2,7-8,10-11,13-14H2,(H2,22,23,26)
• InChIKey: DHUOHRZIUPYAOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0802624
• LogD (pH = 7.4): 0.1047258
• Log P: 1.3096464
• 摩尔折射率: 116.1486 cm^3
• 极化性: 40.761337 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5