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

• ChemBase编号: 348379
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: s1c(nnc1c1ccccc1)N1CCC(N(Cc2c(n(nc2)C)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nnc(s1)c1ccccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H26N6S/c1-15-17(13-21-25(15)3)14-24(2)18-9-11-26(12-10-18)20-23-22-19(27-20)16-7-5-4-6-8-16/h4-8,13,18H,9-12,14H2,1-3H3
• InChIKey: NGDCHBRAMCEPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15264954
• LogD (pH = 7.4): 1.5174435
• Log P: 2.9440567
• 摩尔折射率: 134.5095 cm^3
• 极化性: 42.258175 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5