1-(carbamoylmethyl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 351032
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC=C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)CC(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c1-2-9-22(12-14-3-5-16(19)6-4-14)18(24)15-7-10-21(11-8-15)13-17(20)23/h2-6,15H,1,7-13H2,(H2,20,23)
• InChIKey: GCSDHYWKNRIMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-allyl-1-(2-amino-2-oxoethyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.052387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55761236
• LogD (pH = 7.4): 0.9489335
• Log P: 1.1731552
• 摩尔折射率: 91.8841 cm^3
• 极化性: 35.06612 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.44
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7