N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 432203
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)Cn3nccc3)C)Cc3c(C)cccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C27H34N4O4/c1-20-7-4-5-8-22(20)17-24(29(2)26(32)18-31-14-6-13-28-31)21-11-15-30(16-12-21)27(33)25-10-9-23(35-25)19-34-3/h4-10,13-14,21,24H,11-12,15-19H2,1-3H3
• InChIKey: ANNMUFVFLRLCQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5302093
• LogD (pH = 7.4): 2.5303202
• Log P: 2.5303216
• 摩尔折射率: 145.7869 cm^3
• 极化性: 51.073696 Å^3
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.39
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 8