N-benzyl-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 508188
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)c(nns1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1snnc1C)Cc1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-13-16(23-19-18-13)17(22)21-10-6-9-15(12-21)20(2)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3
• InChIKey: RMZYRMQLPVVICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7218924
• LogD (pH = 7.4): 0.9704088
• Log P: 2.3324676
• 摩尔折射率: 93.4463 cm^3
• 极化性: 35.15462 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.01
• LOG S: -1.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4