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

• ChemBase编号: 551556
• 分子式: C21H30ClN7O
• 平均质量: 431.9622
• 单一同位素质量: 431.2200363
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C21H30ClN7O/c1-16-5-7-26(8-6-16)14-20-23-24-25-29(20)15-21(30)28-11-9-27(10-12-28)19-13-18(22)4-3-17(19)2/h3-4,13,16H,5-12,14-15H2,1-2H3
• InChIKey: WMZRDDCZMXZCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-(5-chloro-2-methylphenyl)-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): 1.5292569
• LogD (pH = 7.4): 2.4374802
• Log P: 2.4787588
• 摩尔折射率: 132.1897 cm^3
• 极化性: 45.00029 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.14
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5