3-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 588854
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCc3nc[nH]c3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H25N5O2/c1-14-3-2-10-24(12-14)18(25)15-4-6-16(7-5-15)23-19(26)21-9-8-17-11-20-13-22-17/h4-7,11,13-14H,2-3,8-10,12H2,1H3,(H,20,22)(H2,21,23,26)
• InChIKey: FFFDYECBVFTTMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734257
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.74981225
• LogD (pH = 7.4): 1.4868796
• Log P: 1.5389059
• 摩尔折射率: 101.7244 cm^3
• 极化性: 37.756813 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5