1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 384555
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1n(c(cc1C)C)CCCN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C27H34N4O2/c1-20-17-21(2)31(29-20)16-6-15-30-14-5-8-24(19-30)27(32)28-25-12-10-22(11-13-25)23-7-4-9-26(18-23)33-3/h4,7,9-13,17-18,24H,5-6,8,14-16,19H2,1-3H3,(H,28,32)
• InChIKey: GFFPMKFJDMVYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59982157
• LogD (pH = 7.4): 1.9505502
• Log P: 3.9635158
• 摩尔折射率: 145.6917 cm^3
• 极化性: 52.234844 Å^3
• 极化表面积: 59.39 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: 4.82
• LOG S: -6.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7