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

• ChemBase编号: 558196
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)N)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C24H27N5O2/c1-31-22-6-2-4-19(12-22)18-7-9-21(10-8-18)28-23(30)20-5-3-11-29(16-20)15-17-13-26-24(25)27-14-17/h2,4,6-10,12-14,20H,3,5,11,15-16H2,1H3,(H,28,30)(H2,25,26,27)
• InChIKey: CCHYSMBBVDACRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5541195
• LogD (pH = 7.4): 2.3149083
• Log P: 2.9938664
• 摩尔折射率: 124.016 cm^3
• 极化性: 47.629345 Å^3
• 极化表面积: 93.37 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: 2
• Log P: 3.18
• LOG S: -4.18
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5