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

• ChemBase编号: 569897
• 分子式: C21H30FN7O
• 平均质量: 415.5076032
• 单一同位素质量: 415.24958684
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H30FN7O/c1-17-5-7-26(8-6-17)15-20-23-24-25-29(20)16-21(30)28-11-9-27(10-12-28)14-18-3-2-4-19(22)13-18/h2-4,13,17H,5-12,14-16H2,1H3
• InChIKey: OYZWNRDQRJONEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-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-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-(3-fluorobenzyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-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): -0.43714145
• LogD (pH = 7.4): 1.2660007
• Log P: 1.3373476
• 摩尔折射率: 126.6742 cm^3
• 极化性: 43.255478 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: 3.04
• LOG S: -1.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6