1-[(1-ethylpiperidin-3-yl)methyl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 509171
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1n(cc(n1)CCC)C1CCN(CC2CN(CCC2)CC)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)CC1CCCN(C1)CC
• InChI: InChI=1S/C18H33N5/c1-3-6-17-15-23(20-19-17)18-8-11-22(12-9-18)14-16-7-5-10-21(4-2)13-16/h15-16,18H,3-14H2,1-2H3
• InChIKey: XJCQMNHVHYPWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(4-propyl-1,2,3-triazol-1-yl)piperidine
• 别名: 1-ethyl-3-{[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5999305
• LogD (pH = 7.4): -1.0457513
• Log P: 2.2092824
• 摩尔折射率: 107.5078 cm^3
• 极化性: 37.165886 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.99
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6