N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 371096
• 分子式: C27H36N6O2
• 平均质量: 476.61374
• 单一同位素质量: 476.28997442
• SMILES: n1nc([nH]c1CCNC1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1)C
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C27H36N6O2/c1-20-30-26(32-31-20)12-16-28-23-13-17-33(18-14-23)24-9-7-21(8-10-24)19-27(34)29-15-11-22-5-3-4-6-25(22)35-2/h3-10,23,28H,11-19H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: WRIJQQMSEXDEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.437815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.499154
• LogD (pH = 7.4): -0.57578576
• Log P: 1.5641171
• 摩尔折射率: 140.751 cm^3
• 极化性: 53.054775 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -5.94
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 10