1-[(4-methoxypyridin-2-yl)methyl]-3-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 577516
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2ccc(NC(=O)NCc3nccc(c3)OC)cc2)CC(CCC1)C
• Canonical SMILES: COc1ccnc(c1)CNC(=O)Nc1ccc(cc1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-4-3-11-25(14-15)20(26)16-5-7-17(8-6-16)24-21(27)23-13-18-12-19(28-2)9-10-22-18/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H2,23,24,27)
• InChIKey: AGHHYNPCIYGZMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9418125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7338026
• LogD (pH = 7.4): 2.039106
• Log P: 2.0450194
• 摩尔折射率: 108.3765 cm^3
• 极化性: 40.71404 Å^3
• 极化表面积: 83.56 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: 1.81
• LOG S: -3.53
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5