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

• ChemBase编号: 770771
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-16-6-2-3-7-17(16)14-21(28)26-12-10-19(11-13-26)27-15-20(24-25-27)22(29)23-18-8-4-5-9-18/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3,(H,23,29)
• InChIKey: XCMCJYNSMKMOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.43656
• LogD (pH = 7.4): 2.436546
• Log P: 2.4365602
• 摩尔折射率: 122.8201 cm^3
• 极化性: 42.32124 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -5.68
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5