1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 755600
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-20(17(2)24-22(28)23-16)11-12-21(27)26-13-7-10-19(15-26)25(3)14-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-15H2,1-3H3,(H,23,24,28)
• InChIKey: VSGUACZPINNOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-(3-{3-[benzyl(methyl)amino]-1-piperidinyl}-3-oxopropyl)-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43559042
• LogD (pH = 7.4): 1.2565594
• Log P: 2.619105
• 摩尔折射率: 111.1993 cm^3
• 极化性: 42.69025 Å^3
• 极化表面积: 69.56 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: 1.08
• LOG S: -2.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6