dimethyl[(4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 820267
• 分子式: C21H28N6S
• 平均质量: 396.55222
• 单一同位素质量: 396.20961593
• SMILES: n1(c(nnc1C1CCN(Cc2nc(cs2)c2ccccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H28N6S/c1-25(2)13-19-23-24-21(26(19)3)17-9-11-27(12-10-17)14-20-22-18(15-28-20)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3
• InChIKey: BSSSNZYNFQAXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9372963
• LogD (pH = 7.4): 1.7608508
• Log P: 2.231762
• 摩尔折射率: 116.0746 cm^3
• 极化性: 45.166355 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.01
• LOG S: -3.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6