1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 342175
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2[nH]ncc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C18H21FN4O2/c1-22(12-16-7-8-20-21-16)18(25)14-5-6-17(24)23(11-14)10-13-3-2-4-15(19)9-13/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,20,21)
• InChIKey: LXEKNNRXNWLNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(2H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.974401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9233846
• LogD (pH = 7.4): 0.92352724
• Log P: 0.9235302
• 摩尔折射率: 92.4636 cm^3
• 极化性: 34.694363 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5