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

• ChemBase编号: 839461
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H33N5O3/c1-5-26(6-2)22(28)19-16-27(24-23-19)18-9-8-12-25(15-18)14-17-10-11-20(29-4)21(13-17)30-7-3/h10-11,13,16,18H,5-9,12,14-15H2,1-4H3
• InChIKey: RCABYHICFIUVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-ethoxy-4-methoxybenzyl)-3-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): 0.49929032
• LogD (pH = 7.4): 2.200774
• Log P: 2.6678362
• 摩尔折射率: 128.8333 cm^3
• 极化性: 44.71742 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: 2.09
• LOG S: -2.99
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4