1-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 353029
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H29N5O4/c1-15(2)12-22-21(28)19-13-26(24-23-19)16-8-10-25(11-9-16)20(27)14-30-18-6-4-17(29-3)5-7-18/h4-7,13,15-16H,8-12,14H2,1-3H3,(H,22,28)
• InChIKey: DFGGYUOXRQGKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3376323
• LogD (pH = 7.4): 1.3376143
• Log P: 1.3376327
• 摩尔折射率: 122.8133 cm^3
• 极化性: 42.683884 Å^3
• 极化表面积: 98.58 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: 1.1
• LOG S: -4.17
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6