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

• ChemBase编号: 673312
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(sc(nn1)C)NC(=O)NCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H23N5OS/c1-13-20-21-17(24-13)19-16(23)18-11-14-7-9-22(10-8-14)12-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H2,18,19,21,23)
• InChIKey: JZEOASFEALOQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-benzylpiperidin-4-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[(1-benzylpiperidin-4-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[(1-benzylpiperidin-4-yl)methyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• 极化性: 36.48196 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.376078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.352561
• LogD (pH = 7.4): 0.19114582
• Log P: 1.6938846
• 摩尔折射率: 98.6213 cm^3

Provided by Chembridge

• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.99