N-cyclopropyl-1-(2-{1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 651353
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2ccc(cc2)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O3/c1-30-19-9-5-16(6-10-19)14-21(28)27-12-3-2-4-18(27)11-13-26-15-20(24-25-26)22(29)23-17-7-8-17/h5-6,9-10,15,17-18H,2-4,7-8,11-14H2,1H3,(H,23,29)
• InChIKey: AYXGJUFFPBLKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8382612
• LogD (pH = 7.4): 1.8382478
• Log P: 1.8382616
• 摩尔折射率: 124.2857 cm^3
• 极化性: 43.092903 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7