1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 479255
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H26N6O2/c1-13-5-2-3-10-24(13)12-14-6-4-7-15(11-14)20-17(25)19-9-8-16-21-18(26)23-22-16/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3,(H2,19,20,25)(H2,21,22,23,26)
• InChIKey: BSPNDMPERALAOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.422911
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.496861
• LogD (pH = 7.4): 0.085222304
• Log P: 0.9180121
• 摩尔折射率: 100.9038 cm^3
• 极化性: 37.91459 Å^3
• 极化表面积: 97.86 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: 4
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 105.91 Å^2
• 可自由旋转的化学键: 6