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

• ChemBase编号: 560549
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H33N5O3/c1-5-26(6-2)22(28)19-16-27(24-23-19)18-10-12-25(13-11-18)15-17-8-9-20(29-4)21(14-17)30-7-3/h8-9,14,16,18H,5-7,10-13,15H2,1-4H3
• InChIKey: SKVQHAWYPNQQOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.227329
• LogD (pH = 7.4): 1.5331699
• Log P: 2.2104332
• 摩尔折射率: 129.0541 cm^3
• 极化性: 44.717472 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4