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

• ChemBase编号: 554778
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31N5O2/c1-2-14-30-22-12-6-3-8-18(22)15-27-13-7-11-20(16-27)28-17-21(25-26-28)23(29)24-19-9-4-5-10-19/h2-3,6,8,12,17,19-20H,1,4-5,7,9-11,13-16H2,(H,24,29)
• InChIKey: WXZFEKCJXSKWSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3106229
• LogD (pH = 7.4): 3.048134
• Log P: 3.6173594
• 摩尔折射率: 128.8035 cm^3
• 极化性: 44.900036 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: 3.33
• LOG S: -4.88
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8