N-[4-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 476944
• 分子式: C30H31N5O
• 平均质量: 477.60004
• 单一同位素质量: 477.25286064
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C30H31N5O/c1-21-4-3-5-26(18-21)28-19-32-30(25-10-14-31-15-11-25)34-29(28)24-12-16-35(17-13-24)20-23-6-8-27(9-7-23)33-22(2)36/h3-11,14-15,18-19,24H,12-13,16-17,20H2,1-2H3,(H,33,36)
• InChIKey: NKUPNDYGQZXXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[5-(3-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7396282
• LogD (pH = 7.4): 3.4025505
• Log P: 5.001923
• 摩尔折射率: 155.9473 cm^3
• 极化性: 56.958385 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.72
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6