1-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 727389
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1nn(c(n1)C)CCCN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C21H33N7/c1-18-7-3-4-9-21(18)27-15-13-26(14-16-27)20-8-5-10-25(17-20)11-6-12-28-19(2)22-23-24-28/h3-4,7,9,20H,5-6,8,10-17H2,1-2H3
• InChIKey: YMOQIVWORUWJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2721522
• LogD (pH = 7.4): 0.29190767
• Log P: 2.290251
• 摩尔折射率: 127.6799 cm^3
• 极化性: 43.26777 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.5
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6