1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 390807
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(nn(c1)C)C)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cn(nc1C)C)CN1CCCC1
• InChI: InChI=1S/C16H28N4O/c1-14-15(11-18(2)17-14)12-19-9-5-16(21,6-10-19)13-20-7-3-4-8-20/h11,21H,3-10,12-13H2,1-2H3
• InChIKey: MIQHNFILBGXARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.505409
• LogD (pH = 7.4): -2.9107358
• Log P: 0.14014311
• 摩尔折射率: 97.2696 cm^3
• 极化性: 33.12599 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 0.44
• LOG S: -0.7
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4