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

• ChemBase编号: 333727
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1c1cccc(c1)OC)CC
• InChI: InChI=1S/C21H29N5O3/c1-4-24(5-2)20(27)15-25-14-18(22-23-25)21(28)26-12-7-6-11-19(26)16-9-8-10-17(13-16)29-3/h8-10,13-14,19H,4-7,11-12,15H2,1-3H3
• InChIKey: KBVVBQOTRGQFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[2-(3-methoxyphenyl)-1-piperidinyl]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): 2.0130165
• LogD (pH = 7.4): 2.0130165
• Log P: 2.0130165
• 摩尔折射率: 121.9036 cm^3
• 极化性: 41.97549 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.06
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4