{1-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 710500
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c25-15-16-4-3-11-24(14-16)18-8-12-23(13-9-18)20-21-10-7-19(22-20)17-5-1-2-6-17/h7,10,16-18,25H,1-6,8-9,11-15H2
• InChIKey: LZCZKFYCXCMLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl}methanol
• 别名: [1'-(4-cyclopentylpyrimidin-2-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87223613
• LogD (pH = 7.4): 0.5102166
• Log P: 2.4838922
• 摩尔折射率: 102.1842 cm^3
• 极化性: 39.023262 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.62
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4