N-methyl-N-[2-(2-methylphenyl)-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide

• ChemBase编号: 863165
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CCC3)C)Cc3c(C)cccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C30H36N4O2/c1-22-9-6-7-10-25(22)19-28(32(2)29(35)24-11-8-12-24)23-15-17-33(18-16-23)30(36)26-20-31-34(21-26)27-13-4-3-5-14-27/h3-7,9-10,13-14,20-21,23-24,28H,8,11-12,15-19H2,1-2H3
• InChIKey: KDUQCHKOEZGNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8820395
• LogD (pH = 7.4): 4.8820457
• Log P: 4.8820457
• 摩尔折射率: 143.911 cm^3
• 极化性: 55.30302 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -6.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7