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

• ChemBase编号: 585388
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1C)C)OC)CC
• InChI: InChI=1S/C22H33N5O2/c1-6-26(7-2)22(28)20-15-27(24-23-20)19-9-8-12-25(14-19)13-18-10-11-21(29-5)17(4)16(18)3/h10-11,15,19H,6-9,12-14H2,1-5H3
• InChIKey: QLLBSSOEVYVXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(4-methoxy-2,3-dimethylbenzyl)-3-piperidinyl]-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): 0.7116391
• LogD (pH = 7.4): 2.477576
• Log P: 3.4955423
• 摩尔折射率: 127.7039 cm^3
• 极化性: 43.87647 Å^3
• 极化表面积: 63.49 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: 3.92
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4