1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(piperidin-1-yl)ethyl]urea

• ChemBase编号: 346660
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(Nc1ccc(OCc2occc2)cc1)NCCN1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCN1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c23-19(20-10-13-22-11-2-1-3-12-22)21-16-6-8-17(9-7-16)25-15-18-5-4-14-24-18/h4-9,14H,1-3,10-13,15H2,(H2,20,21,23)
• InChIKey: LFFZKBSXPHFVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(piperidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(piperidin-1-yl)ethyl]urea
• 别名: N-[4-(2-furylmethoxy)phenyl]-N'-(2-piperidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.187231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1992851
• LogD (pH = 7.4): 1.5651202
• Log P: 2.5971458
• 摩尔折射率: 98.1222 cm^3
• 极化性: 37.16448 Å^3
• 极化表面积: 66.74 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: 2.98
• LOG S: -4.25
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7