N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase编号: 667721
• 分子式: C27H34N2O2S
• 平均质量: 450.63606
• 单一同位素质量: 450.23409934
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)/C=C/c2sccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCC1)C(C1CCN(CC1)C(=O)/C=C/c1cccs1)Cc1ccccc1C
• InChI: InChI=1S/C27H34N2O2S/c1-20-7-3-4-8-23(20)19-25(28(2)27(31)22-9-5-10-22)21-14-16-29(17-15-21)26(30)13-12-24-11-6-18-32-24/h3-4,6-8,11-13,18,21-22,25H,5,9-10,14-17,19H2,1-2H3/b13-12+
• InChIKey: ZDBZANOWLBYSOC-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2143645
• LogD (pH = 7.4): 5.214366
• Log P: 5.214366
• 摩尔折射率: 132.1849 cm^3
• 极化性: 50.59535 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7