3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 458841
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(scc(c1)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1)C(=O)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H28N2O3S/c1-15-5-7-19(26-15)11-22-21(25)8-6-17-4-3-9-23(12-17)13-18-10-20(16(2)24)27-14-18/h5,7,10,14,17H,3-4,6,8-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: NVZRRHLOIISMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.72699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6099816
• LogD (pH = 7.4): 2.2340395
• Log P: 2.5704205
• 摩尔折射率: 108.2465 cm^3
• 极化性: 41.383915 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 2.83
• LOG S: -4.07
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8