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

• ChemBase编号: 596385
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2cc(ccc2)C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O2/c1-16-5-4-6-17(13-16)14-21(28)27-11-3-2-7-19(27)10-12-26-15-20(24-25-26)22(29)23-18-8-9-18/h4-6,13,15,18-19H,2-3,7-12,14H2,1H3,(H,23,29)
• InChIKey: ZGRLGLLGPCNIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[2-(3-methylphenyl)acetyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[2-(3-methylphenyl)acetyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[(3-methylphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5093539
• LogD (pH = 7.4): 2.5093403
• Log P: 2.5093544
• 摩尔折射率: 122.8637 cm^3
• 极化性: 42.32121 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -6.15
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7