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

• ChemBase编号: 552667
• 分子式: C19H26FN7O2
• 平均质量: 403.4538432
• 单一同位素质量: 403.21320133
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26FN7O2/c20-17-3-1-2-16(12-17)13-24-4-6-26(7-5-24)19(28)15-27-18(21-22-23-27)14-25-8-10-29-11-9-25/h1-3,12H,4-11,13-15H2
• InChIKey: QLKJGRNENVWZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[5-(morpholin-4-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-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.858555
• LogD (pH = 7.4): -0.048798837
• Log P: -0.018538069
• 摩尔折射率: 119.0581 cm^3
• 极化性: 40.316383 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 1.24
• LOG S: 0.91
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6