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

• ChemBase编号: 598739
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2S/c1-18-9-11-21(29-18)14-25-23(28)12-10-19-6-5-13-27(16-19)17-22-15-26-24(30-22)20-7-3-2-4-8-20/h2-4,7-9,11,15,19H,5-6,10,12-14,16-17H2,1H3,(H,25,28)
• InChIKey: BVPMMWHOGGCEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8229265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9621132
• LogD (pH = 7.4): 2.69335
• Log P: 3.915894
• 摩尔折射率: 131.0479 cm^3
• 极化性: 47.01974 Å^3
• 极化表面积: 58.37 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: 4.06
• LOG S: -5.41
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8