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

• ChemBase编号: 624054
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(=O)c2nsnc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1nsnc1)C
• InChI: InChI=1S/C17H22N4OS/c1-12(2)13-5-7-14(8-6-13)19-15-4-3-9-21(11-15)17(22)16-10-18-23-20-16/h5-8,10,12,15,19H,3-4,9,11H2,1-2H3
• InChIKey: ISUYDEQDTBRAGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9241352
• LogD (pH = 7.4): 3.023191
• Log P: 3.024613
• 摩尔折射率: 95.0188 cm^3
• 极化性: 34.79115 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: 3.56
• LOG S: -4.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3