N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 508794
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C26H31N3O3S/c1-18-23(19(2)32-27-18)16-25(30)29-12-9-21(10-13-29)24(15-20-7-5-4-6-8-20)28(3)26(31)22-11-14-33-17-22/h4-8,11,14,17,21,24H,9-10,12-13,15-16H2,1-3H3
• InChIKey: KWKRSFQTJPSMQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3686519
• LogD (pH = 7.4): 3.3686988
• Log P: 3.3686996
• 摩尔折射率: 131.5188 cm^3
• 极化性: 49.426525 Å^3
• 极化表面积: 66.65 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: 4.15
• LOG S: -5.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7