3-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 693902
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCNc3cnccc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16-4-3-13-26(15-16)20(27)17-6-8-18(9-7-17)25-21(28)24-12-11-23-19-5-2-10-22-14-19/h2,5-10,14,16,23H,3-4,11-13,15H2,1H3,(H2,24,25,28)
• InChIKey: WKYKOQFJPCJODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972567
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3948724
• LogD (pH = 7.4): 1.6658646
• Log P: 1.6712446
• 摩尔折射率: 112.1057 cm^3
• 极化性: 41.17693 Å^3
• 极化表面积: 86.36 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: 3
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6