N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 484589
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H27N3O2S/c1-3-4-18-21-17(13-25-18)19(23)20-11-15-7-9-22(10-8-15)12-16-6-5-14(2)24-16/h5-6,13,15H,3-4,7-12H2,1-2H3,(H,20,23)
• InChIKey: NVBVRGPAOFOGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.059979316
• LogD (pH = 7.4): 1.6876426
• Log P: 2.8320625
• 摩尔折射率: 100.9604 cm^3
• 极化性: 38.319847 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7