N,N-diethyl-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 468770
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(c(c2)OC)OC)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(OC)c(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H33N5O4/c1-6-26(7-2)22(28)18-15-27(24-23-18)17-9-8-10-25(14-17)13-16-11-19(29-3)21(31-5)20(12-16)30-4/h11-12,15,17H,6-10,13-14H2,1-5H3
• InChIKey: REPWLUFHZVFTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.23745418
• LogD (pH = 7.4): 1.8413172
• Log P: 2.153357
• 摩尔折射率: 130.5479 cm^3
• 极化性: 45.416008 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.53
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 4