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

• ChemBase编号: 607719
• 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)Cc2c(C)cccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-16-6-2-3-7-17(16)14-21(28)27-12-5-4-8-19(27)11-13-26-15-20(24-25-26)22(29)23-18-9-10-18/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3,(H,23,29)
• InChIKey: SQVFSAQAMZLSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[2-(2-methylphenyl)acetyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[2-(2-methylphenyl)acetyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[(2-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): 2.5093536
• LogD (pH = 7.4): 2.5093403
• Log P: 2.5093544
• 摩尔折射率: 122.8637 cm^3
• 极化性: 42.32139 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: 1.64
• LOG S: -5.87
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7