2-(2-methyl-1,3-thiazol-4-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 421735
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(CC(=O)NCC2CCN(Cc3oc(cc3)C)CC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-3-4-17(23-13)11-21-7-5-15(6-8-21)10-19-18(22)9-16-12-24-14(2)20-16/h3-4,12,15H,5-11H2,1-2H3,(H,19,22)
• InChIKey: FOUCRZJSLHXHSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2262741
• LogD (pH = 7.4): 0.5226862
• Log P: 1.6671233
• 摩尔折射率: 95.7839 cm^3
• 极化性: 36.6798 Å^3
• 极化表面积: 58.37 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: 1.34
• LOG S: -2.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6