3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(piperidin-1-ylmethyl)cyclohexyl]urea

• ChemBase编号: 317079
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1c(NC(=O)NC2(CN3CCCCC3)CCCCC2)snc1C
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCCCC1)Nc1snc(n1)C
• InChI: InChI=1S/C16H27N5OS/c1-13-17-15(23-20-13)18-14(22)19-16(8-4-2-5-9-16)12-21-10-6-3-7-11-21/h2-12H2,1H3,(H2,17,18,19,20,22)
• InChIKey: AKDRHSJTBQDBNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2951145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35521236
• LogD (pH = 7.4): 1.2518562
• Log P: 2.7392547
• 摩尔折射率: 94.6787 cm^3
• 极化性: 35.3899 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.0
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4