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

• ChemBase编号: 572626
• 分子式: C26H31N3O2S2
• 平均质量: 481.67324
• 单一同位素质量: 481.18576925
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCc2c(ncs2)C)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C26H31N3O2S2/c1-19-23(33-18-27-19)10-11-25(30)29-14-12-21(13-15-29)22(17-20-7-4-3-5-8-20)28(2)26(31)24-9-6-16-32-24/h3-9,16,18,21-22H,10-15,17H2,1-2H3
• InChIKey: FVADHJWWFLMLGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1724997
• LogD (pH = 7.4): 4.1728287
• Log P: 4.172833
• 摩尔折射率: 134.4587 cm^3
• 极化性: 51.294846 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8