2-[4-(6-methoxypyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 685030
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(C(CN(c2cc(ncn2)OC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc(c1)OC
• InChI: InChI=1S/C19H33N5O2/c1-15(2)22-7-4-16(5-8-22)24-10-9-23(13-17(24)6-11-25)18-12-19(26-3)21-14-20-18/h12,14-17,25H,4-11,13H2,1-3H3
• InChIKey: AYJHGQLREAOLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(6-methoxypyrimidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(6-methoxy-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.092358
• LogD (pH = 7.4): -0.89052534
• Log P: 1.2659566
• 摩尔折射率: 105.7376 cm^3
• 极化性: 40.19392 Å^3
• 极化表面积: 64.96 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.35
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6