N-(1-methoxypropan-2-yl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 619679
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(NC(COC)C)C1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-5-4-6-20(11-16)21-23-12-18(13-24-21)14-26-9-7-19(8-10-26)22(27)25-17(2)15-28-3/h4-6,11-13,17,19H,7-10,14-15H2,1-3H3,(H,25,27)
• InChIKey: CXGXOAACLGPFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.383985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.046216607
• LogD (pH = 7.4): 1.8321602
• Log P: 2.6229541
• 摩尔折射率: 122.2804 cm^3
• 极化性: 43.53438 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7