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

• ChemBase编号: 633389
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nc(ccn1)OC)N1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1nccc(n1)OC
• InChI: InChI=1S/C19H33N5O2/c1-15(2)22-9-5-16(6-10-22)24-12-11-23(14-17(24)7-13-25)19-20-8-4-18(21-19)26-3/h4,8,15-17,25H,5-7,9-14H2,1-3H3
• InChIKey: OMUFVXRNABJENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxypyrimidin-2-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-(4-methoxypyrimidin-2-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(4-methoxy-2-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9600008
• LogD (pH = 7.4): -0.8009668
• Log P: 1.350285
• 摩尔折射率: 105.3701 cm^3
• 极化性: 40.198215 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: 2.74
• LOG S: -3.18
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6