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

• ChemBase编号: 378057
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2c(OCC=C)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O2/c1-2-13-28-20-6-4-3-5-16(20)14-25-11-9-18(10-12-25)26-15-19(23-24-26)21(27)22-17-7-8-17/h2-6,15,17-18H,1,7-14H2,(H,22,27)
• InChIKey: KKTIYZDVGJIQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29384744
• LogD (pH = 7.4): 1.4783964
• Log P: 2.270819
• 摩尔折射率: 119.8223 cm^3
• 极化性: 41.22025 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8