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

• ChemBase编号: 686803
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(C(CN(c2cc(C3CC3)ncn2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H35N5O/c1-16(2)24-8-5-18(6-9-24)26-11-10-25(14-19(26)7-12-27)21-13-20(17-3-4-17)22-15-23-21/h13,15-19,27H,3-12,14H2,1-2H3
• InChIKey: HDDPFPCYTNKMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.870522
• LogD (pH = 7.4): -0.4408366
• Log P: 1.7403368
• 摩尔折射率: 110.9516 cm^3
• 极化性: 42.387707 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.62
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6