N,N-diethyl-1-({1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 658636
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2nc(sc2)c2ccccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1csc(n1)c1ccccc1)CC
• InChI: InChI=1S/C24H30N6O2S/c1-3-28(4-2)24(32)21-16-30(27-26-21)15-18-9-8-12-29(14-18)22(31)13-20-17-33-23(25-20)19-10-6-5-7-11-19/h5-7,10-11,16-18H,3-4,8-9,12-15H2,1-2H3
• InChIKey: DEEUSGGDOBQRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0771503
• LogD (pH = 7.4): 3.077298
• Log P: 3.0772998
• 摩尔折射率: 150.4168 cm^3
• 极化性: 49.34031 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.9
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6