3-[methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 351685
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(cn1)CN(CCC(c1ccccc1)O)C)N1CCCCC1
• Canonical SMILES: OC(c1ccccc1)CCN(Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-23(13-10-19(25)18-8-4-2-5-9-18)16-17-14-21-20(22-15-17)24-11-6-3-7-12-24/h2,4-5,8-9,14-15,19,25H,3,6-7,10-13,16H2,1H3
• InChIKey: CJLYHJXRVGNQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]-1-phenylpropan-1-ol
• 别名: 3-{methyl[(2-piperidin-1-ylpyrimidin-5-yl)methyl]amino}-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.443496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2797052
• LogD (pH = 7.4): 2.0475478
• Log P: 2.782426
• 摩尔折射率: 103.2221 cm^3
• 极化性: 39.10339 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.29
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7