N-[(4-fluorophenyl)methyl]-3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]aniline

• ChemBase编号: 550398
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C23H25FN4O/c24-21-8-6-18(7-9-21)14-26-22-5-1-4-20(13-22)23(29)28-11-2-3-19(16-28)15-27-12-10-25-17-27/h1,4-10,12-13,17,19,26H,2-3,11,14-16H2
• InChIKey: NCOCIYKMRUUWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]aniline
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]aniline
• 别名: (4-fluorobenzyl)(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}phenyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.494034
• LogD (pH = 7.4): 2.9600365
• Log P: 3.0284374
• 摩尔折射率: 114.0443 cm^3
• 极化性: 42.114105 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6