1-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 526114
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(NC(=O)NCC(N2CCC(CC2)C)c2c(C)cccc2)snnc1
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)Nc1cnns1
• InChI: InChI=1S/C18H25N5OS/c1-13-7-9-23(10-8-13)16(15-6-4-3-5-14(15)2)11-19-18(24)21-17-12-20-22-25-17/h3-6,12-13,16H,7-11H2,1-2H3,(H2,19,21,24)
• InChIKey: BXXKLWOSWLPDGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.59292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30217367
• LogD (pH = 7.4): 2.0118556
• Log P: 3.0365658
• 摩尔折射率: 101.986 cm^3
• 极化性: 38.33613 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.86
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5