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

• ChemBase编号: 753986
• 分子式: C21H30FN7O2
• 平均质量: 431.5070032
• 单一同位素质量: 431.24450146
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30FN7O2/c22-19-4-1-3-18(15-19)16-26-7-9-28(10-8-26)21(30)5-2-6-29-20(23-24-25-29)17-27-11-13-31-14-12-27/h1,3-4,15H,2,5-14,16-17H2
• InChIKey: XZJWBMKYRLBKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-[(1-{4-[4-(3-fluorobenzyl)-1-piperazinyl]-4-oxobutyl}-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): -0.42869744
• LogD (pH = 7.4): 0.47115704
• Log P: 0.50713587
• 摩尔折射率: 128.5125 cm^3
• 极化性: 43.978638 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.44
• LOG S: 0.12
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8