1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 631236
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1ccc(C(=O)N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C18H24N6O2S/c1-13-3-2-9-24(11-13)16(25)14-4-6-15(7-5-14)22-17(26)19-8-10-27-18-20-12-21-23-18/h4-7,12-13H,2-3,8-11H2,1H3,(H2,19,22,26)(H,20,21,23)
• InChIKey: VLBZTNOZZLIJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4075074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0813622
• LogD (pH = 7.4): 1.7996043
• Log P: 2.086585
• 摩尔折射率: 109.3657 cm^3
• 极化性: 39.96594 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.44
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6