methyl 3-methyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 855256
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H26N4O3/c1-15-14-17(19(25)27-2)4-5-18(15)22-20(26)23-11-6-16(7-12-23)8-13-24-10-3-9-21-24/h3-5,9-10,14,16H,6-8,11-13H2,1-2H3,(H,22,26)
• InChIKey: AIZSKNASZXGMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 3-methyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonylamino}benzoate
• 别名: methyl 3-methyl-4-[({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.758329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9064832
• LogD (pH = 7.4): 2.9066157
• Log P: 2.9066193
• 摩尔折射率: 116.378 cm^3
• 极化性: 39.187164 Å^3
• 极化表面积: 76.46 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: 2.03
• LOG S: -3.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6