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

• ChemBase编号: 606020
• 分子式: C19H26N2O4S2
• 平均质量: 410.55074
• 单一同位素质量: 410.13339932
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H26N2O4S2/c1-14-5-8-17(25-14)12-20-18(22)9-7-16-4-3-11-21(13-16)27(23,24)19-10-6-15(2)26-19/h5-6,8,10,16H,3-4,7,9,11-13H2,1-2H3,(H,20,22)
• InChIKey: NQOGHGHKNNDZSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8041763
• LogD (pH = 7.4): 2.8041759
• Log P: 2.8041766
• 摩尔折射率: 105.6844 cm^3
• 极化性: 41.3924 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.88
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6