1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 643615
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2[nH]ncc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(13-16-8-9-20-21-16)19(25)15-6-7-18(24)23(12-15)11-14-4-3-5-17(10-14)26-2/h3-5,8-10,15H,6-7,11-13H2,1-2H3,(H,20,21)
• InChIKey: SSZRGFRBSDSGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(2H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.974401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6230114
• LogD (pH = 7.4): 0.62315404
• Log P: 0.623157
• 摩尔折射率: 98.7104 cm^3
• 极化性: 37.52334 Å^3
• 极化表面积: 78.53 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: 0.64
• LOG S: -2.36
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5