1-[(3-fluorophenyl)methyl]-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 502978
• 分子式: C25H24FN5O
• 平均质量: 429.4893632
• 单一同位素质量: 429.19648863
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H24FN5O/c26-22-9-3-5-19(15-22)16-29-11-13-30(14-12-29)25(32)24-18-31(28-27-24)17-21-8-4-7-20-6-1-2-10-23(20)21/h1-10,15,18H,11-14,16-17H2
• InChIKey: VUPGPDHHMJQLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5200267
• LogD (pH = 7.4): 4.1156993
• Log P: 4.132317
• 摩尔折射率: 133.7601 cm^3
• 极化性: 47.202522 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5