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

• ChemBase编号: 697463
• 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)NC1CCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33N5O3/c1-3-31-22-13-17(10-11-21(22)30-2)14-27-12-6-9-19(15-27)28-16-20(25-26-28)23(29)24-18-7-4-5-8-18/h10-11,13,16,18-19H,3-9,12,14-15H2,1-2H3,(H,24,29)
• InChIKey: BOWXDIJJWYQIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9156238
• LogD (pH = 7.4): 2.6174214
• Log P: 3.085246
• 摩尔折射率: 130.8526 cm^3
• 极化性: 45.83241 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5