N,N-dimethyl-5-(3-methyl-3-phenylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine

• ChemBase编号: 865251
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1c(N2CC(c3ccccc3)(CCC2)C)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C16H22N4S/c1-16(13-8-5-4-6-9-13)10-7-11-20(12-16)15-17-14(18-21-15)19(2)3/h4-6,8-9H,7,10-12H2,1-3H3
• InChIKey: KIWAWAKSBOPVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(3-methyl-3-phenylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
• IUPAC传统名: N,N-dimethyl-5-(3-methyl-3-phenylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
• 别名: N,N-dimethyl-5-(3-methyl-3-phenylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.637819
• LogD (pH = 7.4): 4.639293
• Log P: 4.6393123
• 摩尔折射率: 90.4629 cm^3
• 极化性: 33.0083 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -6.9
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3