1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 444898
• 分子式: C18H24ClN7O2
• 平均质量: 405.88186
• 单一同位素质量: 405.16800072
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H24ClN7O2/c19-15-1-3-16(4-2-15)24-5-7-25(8-6-24)18(27)14-26-17(20-21-22-26)13-23-9-11-28-12-10-23/h1-4H,5-14H2
• InChIKey: LJEZNYKVQNDDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)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-(4-chlorophenyl)piperazin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[4-(4-chlorophenyl)-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): 0.59383005
• LogD (pH = 7.4): 0.60925186
• Log P: 0.6094518
• 摩尔折射率: 119.5324 cm^3
• 极化性: 40.292892 Å^3
• 极化表面积: 79.62 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: 7
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.86
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5