1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 417806
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(NC(Cn3ncnc3)C)CC2)ccc1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H25N7S/c1-14(11-26-13-20-12-21-26)22-17-6-8-25(9-7-17)18-5-3-4-16(10-18)19-24-23-15(2)27-19/h3-5,10,12-14,17,22H,6-9,11H2,1-2H3
• InChIKey: REFZDCBSOAVVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6051172
• LogD (pH = 7.4): -0.7609236
• Log P: 1.6075653
• 摩尔折射率: 132.1018 cm^3
• 极化性: 41.388283 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.5
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6