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

• ChemBase编号: 720008
• 分子式: C17H29N5S
• 平均质量: 335.51066
• 单一同位素质量: 335.21436695
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H29N5S/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16/h14,16-17H,1-13H2
• InChIKey: RAZMNYVINKGRQL-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-(thian-4-yl)piperidine
• IUPAC传统名: 4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• 别名: 4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.823322
• LogD (pH = 7.4): -1.1242132
• Log P: 1.3283625
• 摩尔折射率: 108.7841 cm^3
• 极化性: 37.726562 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4