1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase编号: 614343
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)cc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O2/c1-18-15-19(2)29(27-18)16-20-6-8-21(9-7-20)25(30)28-14-4-5-23(17-28)26-22-10-12-24(31-3)13-11-22/h6-13,15,23,26H,4-5,14,16-17H2,1-3H3
• InChIKey: ZOAWBKXLRAJPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.97062
• LogD (pH = 7.4): 3.3297338
• Log P: 3.3368952
• 摩尔折射率: 136.1442 cm^3
• 极化性: 46.574852 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5