methyl 4-[(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-phenylethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 554746
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C(=O)(N(C(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-30(27(33)21-32-16-6-15-29-32)26(19-22-7-4-3-5-8-22)24-13-17-31(18-14-24)20-23-9-11-25(12-10-23)28(34)35-2/h3-12,15-16,24,26H,13-14,17-21H2,1-2H3
• InChIKey: HSBCOCRWJHTIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-phenylethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{1-[N-methyl-2-(pyrazol-1-yl)acetamido]-2-phenylethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{1-[methyl(1H-pyrazol-1-ylacetyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9617574
• LogD (pH = 7.4): 2.718772
• Log P: 3.8077571
• 摩尔折射率: 148.6064 cm^3
• 极化性: 53.003822 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.17
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9