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

• ChemBase编号: 609104
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H25FN4O/c1-23-12-10-21-18(23)9-8-17-7-2-3-11-24(17)19(25)22-14-15-5-4-6-16(20)13-15/h4-6,10,12-13,17H,2-3,7-9,11,14H2,1H3,(H,22,25)
• InChIKey: QATGQIGMDJBIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.77957
• LogD (pH = 7.4): 2.47449
• Log P: 2.5130222
• 摩尔折射率: 95.7194 cm^3
• 极化性: 36.350357 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5