1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 610022
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1ccc(C(=O)N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H22N6O3/c1-11-3-2-8-23(10-11)15(24)12-4-6-13(7-5-12)19-16(25)18-9-14-20-17(26)22-21-14/h4-7,11H,2-3,8-10H2,1H3,(H2,18,19,25)(H2,20,21,22,26)
• InChIKey: BIOJQKHNUOFOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}-N'-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.41299
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7553981
• LogD (pH = 7.4): 0.7188183
• Log P: 0.7558887
• 摩尔折射率: 96.5863 cm^3
• 极化性: 35.608597 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 4