1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 472802
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(C(=O)N2CCC(C(=O)NCc3ccc(cc3)C)CC2)N)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C21H29N5O2/c1-13-4-6-16(7-5-13)12-23-20(27)17-8-10-26(11-9-17)21(28)19(22)18-14(2)24-25-15(18)3/h4-7,17,19H,8-12,22H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: FAQCESDBLFFSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-(4-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.752277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.062011
• LogD (pH = 7.4): 0.5027668
• Log P: 0.79221743
• 摩尔折射率: 110.1601 cm^3
• 极化性: 41.803364 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5