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

• ChemBase编号: 570730
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H28N2O4S/c1-15-5-7-17(27-15)12-22-20(24)10-6-16-4-3-11-23(13-16)21(25)19-9-8-18(28-19)14-26-2/h5,7-9,16H,3-4,6,10-14H2,1-2H3,(H,22,24)
• InChIKey: HENAGFSUIAFUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3775847
• LogD (pH = 7.4): 2.3775845
• Log P: 2.377585
• 摩尔折射率: 109.524 cm^3
• 极化性: 41.531498 Å^3
• 极化表面积: 71.78 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: 1.8
• LOG S: -5.16
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7