1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 335381
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(nns1)C
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1snnc1C)C
• InChI: InChI=1S/C18H24N4OS/c1-12(2)14-6-8-15(9-7-14)19-16-5-4-10-22(11-16)18(23)17-13(3)20-21-24-17/h6-9,12,16,19H,4-5,10-11H2,1-3H3
• InChIKey: WUOMSDRFRKTNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-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: 1
• LogD (pH = 5.5): 3.0083768
• LogD (pH = 7.4): 3.1074362
• Log P: 3.108858
• 摩尔折射率: 99.2882 cm^3
• 极化性: 36.53817 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3