N-[4-(3-methoxyphenyl)phenyl]-1-propylpiperidine-3-carboxamide

• ChemBase编号: 462384
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(C1CN(CCC1)CCC)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O2/c1-3-13-24-14-5-7-19(16-24)22(25)23-20-11-9-17(10-12-20)18-6-4-8-21(15-18)26-2/h4,6,8-12,15,19H,3,5,7,13-14,16H2,1-2H3,(H,23,25)
• InChIKey: BJWRHWDOZDGBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-propylpiperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.816324
• LogD (pH = 7.4): 2.0302489
• Log P: 4.222374
• 摩尔折射率: 107.3653 cm^3
• 极化性: 42.4142 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3