3-[3-(furan-2-yl)propyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 760437
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCCc3occc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCCc1ccco1
• InChI: InChI=1S/C21H27N3O3/c1-16-5-3-13-24(15-16)20(25)17-8-10-18(11-9-17)23-21(26)22-12-2-6-19-7-4-14-27-19/h4,7-11,14,16H,2-3,5-6,12-13,15H2,1H3,(H2,22,23,26)
• InChIKey: JOMZFOAJMWEXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)propyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[3-(furan-2-yl)propyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-[3-(2-furyl)propyl]-N'-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.97954
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.97646
• LogD (pH = 7.4): 2.9764593
• Log P: 2.9764602
• 摩尔折射率: 106.4933 cm^3
• 极化性: 39.64315 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6