3-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1-(2-phenoxyethyl)urea

• ChemBase编号: 468185
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCOc3ccccc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCOc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-17-6-5-14-25(16-17)21(26)18-9-11-19(12-10-18)24-22(27)23-13-15-28-20-7-3-2-4-8-20/h2-4,7-12,17H,5-6,13-16H2,1H3,(H2,23,24,27)
• InChIKey: RBOLDFNLKGUGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2584674
• LogD (pH = 7.4): 3.2584665
• Log P: 3.2584677
• 摩尔折射率: 110.532 cm^3
• 极化性: 41.607964 Å^3
• 极化表面积: 70.67 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: 3.17
• LOG S: -4.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6