1-(carbamoylmethyl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]piperidine-3-carboxamide

• ChemBase编号: 568219
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-18(2,10-13-5-7-15(19)8-6-13)21-17(24)14-4-3-9-22(11-14)12-16(20)23/h5-8,14H,3-4,9-12H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: YGIXBNBSBBMDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)-1,1-dimethylethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9376135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5438734
• LogD (pH = 7.4): 1.0542935
• Log P: 1.3599497
• 摩尔折射率: 91.4827 cm^3
• 极化性: 35.31336 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6