N,N-diethyl-2-{4-[4-(2-phenylethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 344067
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC(CC1)CCc1ccccc1)CC
• InChI: InChI=1S/C22H31N5O2/c1-3-25(4-2)21(28)17-27-16-20(23-24-27)22(29)26-14-12-19(13-15-26)11-10-18-8-6-5-7-9-18/h5-9,16,19H,3-4,10-15,17H2,1-2H3
• InChIKey: VPKNOVLAMVBCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[4-(2-phenylethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.696408
• LogD (pH = 7.4): 2.696408
• Log P: 2.696408
• 摩尔折射率: 125.0032 cm^3
• 极化性: 43.047348 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6