N-cyclopropyl-1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 444926
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)CC)C(=O)NC1CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c1-2-15-3-5-16(6-4-15)13-24-11-9-18(10-12-24)25-14-19(22-23-25)20(26)21-17-7-8-17/h3-6,14,17-18H,2,7-13H2,1H3,(H,21,26)
• InChIKey: IOYKQERMBYSNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.836413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32739666
• LogD (pH = 7.4): 1.3943713
• Log P: 2.6552305
• 摩尔折射率: 113.8386 cm^3
• 极化性: 38.8621 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.75
• 极化表面积: 63.05 Å^2