N-methyl-N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-3-carboxamide

• ChemBase编号: 403464
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)c(nco1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ocnc1C)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C24H27N3O3S/c1-17-22(30-16-25-17)24(29)27-11-8-19(9-12-27)21(14-18-6-4-3-5-7-18)26(2)23(28)20-10-13-31-15-20/h3-7,10,13,15-16,19,21H,8-9,11-12,14H2,1-2H3
• InChIKey: SNANGMAIIZPYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-(1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6863196
• LogD (pH = 7.4): 2.6863198
• Log P: 2.6863198
• 摩尔折射率: 121.4626 cm^3
• 极化性: 45.626987 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.93
• LOG S: -4.76
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6