1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 659582
• 分子式: C19H26FN7O
• 平均质量: 387.4544432
• 单一同位素质量: 387.21828671
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H26FN7O/c20-17-5-3-4-16(12-17)13-25-8-10-26(11-9-25)19(28)15-27-18(21-22-23-27)14-24-6-1-2-7-24/h3-5,12H,1-2,6-11,13-15H2
• InChIKey: HMHGPRBFAIDOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(3-fluorobenzyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1153834
• LogD (pH = 7.4): 0.53958225
• Log P: 0.60575986
• 摩尔折射率: 117.5246 cm^3
• 极化性: 39.587738 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -0.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6