2-hydroxy-2-methyl-N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)methyl]propanamide

• ChemBase编号: 699276
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CNC(=O)C(O)(C)C)CCC1
• Canonical SMILES: O=C(C(O)(C)C)NCC1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H26N4O3/c1-18(2,24)17(23)19-10-13-4-3-9-22(11-13)12-14-5-6-16(25-14)15-7-8-20-21-15/h5-8,13,24H,3-4,9-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WAZMIZSTGQHMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methyl-N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)methyl]propanamide
• IUPAC传统名: 2-hydroxy-2-methyl-N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)methyl]propanamide
• 别名: 2-hydroxy-2-methyl-N-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.952388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9664465
• LogD (pH = 7.4): -0.2243627
• Log P: 0.948614
• 摩尔折射率: 95.7749 cm^3
• 极化性: 37.8445 Å^3
• 极化表面积: 94.39 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: 3
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6