4-(1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 344586
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H31N5O4/c1-3-31-21-13-17(6-7-20(21)29-2)14-25-8-4-5-18(15-25)27-16-19(23-24-27)22(28)26-9-11-30-12-10-26/h6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3
• InChIKey: XDGFQNZWBCTFEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.43257636
• LogD (pH = 7.4): 1.268831
• Log P: 1.7357199
• 摩尔折射率: 128.4106 cm^3
• 极化性: 44.710743 Å^3
• 极化表面积: 81.95 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: 8
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.1
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 4