1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 580718
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1n(c(cc1C)C)CCCN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C27H34N4O2/c1-20-18-21(2)31(29-20)15-7-14-30-16-12-22(13-17-30)27(32)28-26-11-5-4-10-25(26)23-8-6-9-24(19-23)33-3/h4-6,8-11,18-19,22H,7,12-17H2,1-3H3,(H,28,32)
• InChIKey: WMJJSXROFHLGHA-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-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5124259
• LogD (pH = 7.4): 1.9968284
• Log P: 3.8076084
• 摩尔折射率: 145.8457 cm^3
• 极化性: 52.238388 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: 2.89
• LOG S: -6.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7