4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 729189
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: C1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C17H25N5S/c1-2-7-20(6-1)12-16-13-22(19-18-16)17-3-8-21(9-4-17)11-15-5-10-23-14-15/h5,10,13-14,17H,1-4,6-9,11-12H2
• InChIKey: FXICDDZYHJSXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5592082
• LogD (pH = 7.4): 0.71518743
• Log P: 1.9806174
• 摩尔折射率: 106.0494 cm^3
• 极化性: 36.2696 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.43
• LOG S: -1.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5