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

• ChemBase编号: 607357
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H30N4O2/c1-18-21(16-26-28(18)2)17-29-13-11-19(12-14-29)25(30)27-24-10-5-4-9-23(24)20-7-6-8-22(15-20)31-3/h4-10,15-16,19H,11-14,17H2,1-3H3,(H,27,30)
• InChIKey: MRFVJNOXLGCDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7773868
• LogD (pH = 7.4): 2.5457413
• Log P: 3.5390306
• 摩尔折射率: 136.9124 cm^3
• 极化性: 48.62602 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.15
• LOG S: -4.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5