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

• ChemBase编号: 494117
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2CCCC2)CC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C16H28N6O2S/c23-25(24,20-9-3-4-10-20)21-11-5-16(6-12-21)22-14-15(17-18-22)13-19-7-1-2-8-19/h14,16H,1-13H2
• InChIKey: WPBUHOUJOMEMCZ-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-(pyrrolidine-1-sulfonyl)piperidine
• IUPAC传统名: 4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]-1-(pyrrolidine-1-sulfonyl)piperidine
• 别名: 4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(pyrrolidin-1-ylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1778421
• LogD (pH = 7.4): -0.64747816
• Log P: -0.40526938
• 摩尔折射率: 108.3123 cm^3
• 极化性: 38.257587 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -1.69
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3