3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 537273
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)NCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-5-3-13(4-6-15)10-22-18(26)24-8-1-2-14(11-24)17-21-7-9-23(17)12-16(20)25/h3-7,9,14H,1-2,8,10-12H2,(H2,20,25)(H,22,26)
• InChIKey: SHGDHNJFEBMLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(carbamoylmethyl)imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-(4-fluorobenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.269511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13018306
• LogD (pH = 7.4): 0.47466475
• Log P: 0.4992905
• 摩尔折射率: 94.5029 cm^3
• 极化性: 35.855114 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.18
• LOG S: -3.28
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5