3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 495353
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1nc(sc1CNC(=O)Nc1cc(C(=O)N2CCC(CC2)C)ccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C19H25N5O2S/c1-3-16-22-23-17(27-16)12-20-19(26)21-15-6-4-5-14(11-15)18(25)24-9-7-13(2)8-10-24/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,20,21,26)
• InChIKey: OTKLELWOAPWEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9327487
• LogD (pH = 7.4): 1.9327499
• Log P: 1.9327506
• 摩尔折射率: 108.3952 cm^3
• 极化性: 39.65298 Å^3
• 极化表面积: 87.22 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: 1.66
• LOG S: -3.44
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5