{3-ethyl-1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]piperidin-3-yl}methanol

• ChemBase编号: 639940
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CC(CO)(CCC2)CC)cc(N2CCCC2)cnn1
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-2-16(13-21)6-5-9-20(12-16)15-10-14(11-17-18-15)19-7-3-4-8-19/h10-11,21H,2-9,12-13H2,1H3
• InChIKey: RUSNKIJXSWSPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• 别名: [3-ethyl-1-(5-pyrrolidin-1-ylpyridazin-3-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0709915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6758718
• LogD (pH = 7.4): 1.0289336
• Log P: 1.7492834
• 摩尔折射率: 87.8635 cm^3
• 极化性: 32.07932 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.65
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4