1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 359886
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(nnc[nH]1)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1[nH]cnn1)C
• InChI: InChI=1S/C16H29N5/c1-16(2,11-20-7-3-4-8-20)12-21-9-5-14(6-10-21)15-17-13-18-19-15/h13-14H,3-12H2,1-2H3,(H,17,18,19)
• InChIKey: WTCFZERKLCXYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.85898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6429467
• LogD (pH = 7.4): -2.1136868
• Log P: 0.5418684
• 摩尔折射率: 88.5808 cm^3
• 极化性: 33.563156 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.63
• LOG S: -1.71
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5