1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 541909
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)NCC1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H25N5O2S/c1-13-2-4-15(5-3-13)17-23-24-20(28-17)22-19(27)21-12-14-8-10-25(11-9-14)18(26)16-6-7-16/h2-5,14,16H,6-12H2,1H3,(H2,21,22,24,27)
• InChIKey: AMOPMUGCCCZRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-N'-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.323079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5926652
• LogD (pH = 7.4): 2.5921795
• Log P: 2.5926719
• 摩尔折射率: 121.3812 cm^3
• 极化性: 41.662094 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: 1.92
• LOG S: -3.75
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5