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

• ChemBase编号: 378534
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CCC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C27H32N4O2/c1-3-6-26-28-16-20(17-29-26)18-31-14-5-8-23(19-31)27(32)30-24-12-10-21(11-13-24)22-7-4-9-25(15-22)33-2/h4,7,9-13,15-17,23H,3,5-6,8,14,18-19H2,1-2H3,(H,30,32)
• InChIKey: PVOMHWQKAKFWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295551
• LogD (pH = 7.4): 4.0609746
• Log P: 4.7108803
• 摩尔折射率: 133.2219 cm^3
• 极化性: 51.95878 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5