1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 652661
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H33N5O3/c1-3-31-22-14-18(9-10-21(22)30-2)15-26-11-7-8-19(16-26)28-17-20(24-25-28)23(29)27-12-5-4-6-13-27/h9-10,14,17,19H,3-8,11-13,15-16H2,1-2H3
• InChIKey: MAQZXQHQYNISKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(3-ethoxy-4-methoxybenzyl)-3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63606715
• LogD (pH = 7.4): 2.3375425
• Log P: 2.8045864
• 摩尔折射率: 131.4781 cm^3
• 极化性: 45.83231 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.52
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4