1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 770042
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)22-8-5-15(6-9-22)10-19(25)23-7-3-4-16(12-23)17-11-18(24)21-13-20-17/h11,13-16H,3-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: MVEMZKULNMNDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 6-{1-[(1-isopropyl-4-piperidinyl)acetyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.7637005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5434923
• LogD (pH = 7.4): -0.13146351
• Log P: 1.7900357
• 摩尔折射率: 98.9205 cm^3
• 极化性: 38.04752 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.32
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4