N,N-diethyl-2-{4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 410653
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)c2ccccc2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(C[C@@H]1c1ccccc1)C)CC
• InChI: InChI=1S/C20H28N6O2/c1-4-24(5-2)19(27)15-25-13-17(21-22-25)20(28)26-12-11-23(3)14-18(26)16-9-7-6-8-10-16/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3/t18-/m1/s1
• InChIKey: BZNBACVMTANJBN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.033035368
• LogD (pH = 7.4): 1.0926152
• Log P: 1.1674412
• 摩尔折射率: 119.3485 cm^3
• 极化性: 40.97124 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.51
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4