1-{2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 627738
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(N2CC(N(CC2)C2CCCC2)CCO)nccc1N1CCC(CC1)O
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C20H33N5O2/c26-14-8-17-15-24(12-13-25(17)16-3-1-2-4-16)20-21-9-5-19(22-20)23-10-6-18(27)7-11-23/h5,9,16-18,26-27H,1-4,6-8,10-15H2
• InChIKey: OJWKGWVDLNGAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.105723
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6859982
• LogD (pH = 7.4): 0.43978375
• Log P: 1.4885726
• 摩尔折射率: 108.8545 cm^3
• 极化性: 40.86678 Å^3
• 极化表面积: 75.96 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.61
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5