4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(2-ethoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 727373
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)Nc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H25N5O2/c1-2-26-18-6-4-3-5-16(18)20-19(25)23-11-9-15(10-12-23)24-13-17(21-22-24)14-7-8-14/h3-6,13-15H,2,7-12H2,1H3,(H,20,25)
• InChIKey: OKZHERWKAPMBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(2-ethoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-N-(2-ethoxyphenyl)piperidine-1-carboxamide
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(2-ethoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.878415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2919285
• LogD (pH = 7.4): 2.2919188
• Log P: 2.2919326
• 摩尔折射率: 111.375 cm^3
• 极化性: 37.601555 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5