N-[4-(3-methylphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 488654
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H32N4O/c1-3-5-26-28-17-21(18-29-26)19-31-14-12-23(13-15-31)27(32)30-25-10-8-22(9-11-25)24-7-4-6-20(2)16-24/h4,6-11,16-18,23H,3,5,12-15,19H2,1-2H3,(H,30,32)
• InChIKey: MYOAZMZHSZCAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0304565
• LogD (pH = 7.4): 4.754128
• Log P: 5.260832
• 摩尔折射率: 131.9539 cm^3
• 极化性: 51.235886 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5