(1-{[methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]methyl}cyclopentyl)methanol

• ChemBase编号: 463324
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(ncc(cn1)CN(CC1(CO)CCCC1)C)N1CCCCC1
• Canonical SMILES: OCC1(CCCC1)CN(Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-21(14-18(15-23)7-3-4-8-18)13-16-11-19-17(20-12-16)22-9-5-2-6-10-22/h11-12,23H,2-10,13-15H2,1H3
• InChIKey: OFNZWKRVNKGXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]methyl}cyclopentyl)methanol
• 别名: [1-({methyl[(2-piperidin-1-ylpyrimidin-5-yl)methyl]amino}methyl)cyclopentyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29752952
• LogD (pH = 7.4): 1.4755071
• Log P: 2.3952725
• 摩尔折射率: 95.0984 cm^3
• 极化性: 36.14379 Å^3
• 极化表面积: 52.49 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: 2.69
• LOG S: -2.81
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6