3-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 864246
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C16H30N4O/c1-5-8-20-11-15(14(2)17-20)10-19-9-6-7-16(21,13-19)12-18(3)4/h11,21H,5-10,12-13H2,1-4H3
• InChIKey: JYYAUFICKXZDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0417595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5401165
• LogD (pH = 7.4): -1.0571536
• Log P: 1.0710789
• 摩尔折射率: 98.7804 cm^3
• 极化性: 33.855476 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.12
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6