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

• ChemBase编号: 356278
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(C2CN(C(=O)NCc3cc(F)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-26-11-10-23-9-7-21-18(23)16-5-3-8-24(14-16)19(25)22-13-15-4-2-6-17(20)12-15/h2,4,6-7,9,12,16H,3,5,8,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: ZZXLODOOIVORAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1226788
• LogD (pH = 7.4): 1.7534543
• Log P: 1.7812743
• 摩尔折射率: 97.6396 cm^3
• 极化性: 37.06762 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6