3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 541334
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-5-7-16(25-13)10-20-18(23)8-6-15-4-3-9-22(11-15)19(24)17-12-26-14(2)21-17/h5,7,12,15H,3-4,6,8-11H2,1-2H3,(H,20,23)
• InChIKey: SHUFUFYLCCUGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.425479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6241921
• LogD (pH = 7.4): 1.6241947
• Log P: 1.6241951
• 摩尔折射率: 100.56 cm^3
• 极化性: 38.04956 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.95
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6