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

• ChemBase编号: 664318
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CCc3c(ncs3)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C27H33N3O3S/c1-19-25(34-18-28-19)9-10-26(31)30-14-11-22(12-15-30)24(17-21-7-5-4-6-8-21)29(3)27(32)23-13-16-33-20(23)2/h4-8,13,16,18,22,24H,9-12,14-15,17H2,1-3H3
• InChIKey: MCANLAWYWMTPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.599425
• LogD (pH = 7.4): 3.5997543
• Log P: 3.5997586
• 摩尔折射率: 135.2319 cm^3
• 极化性: 51.26245 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.72
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8