(1s,4s)-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}cyclohexan-1-amine

• ChemBase编号: 662000
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N1(c2c(C)cccc2)CC(N(C[C@@H]2CC[C@H](N)CC2)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H31N3/c1-15-5-3-4-6-19(15)22-12-11-21(16(2)13-22)14-17-7-9-18(20)10-8-17/h3-6,16-18H,7-14,20H2,1-2H3/t16?,17-,18+
• InChIKey: UJXHNGYTTLFWCK-AYHJJNSGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}cyclohexan-1-amine
• 别名: (cis-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.841203
• LogD (pH = 7.4): -1.0717242
• Log P: 3.4790885
• 摩尔折射率: 95.0687 cm^3
• 极化性: 36.976227 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.25
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3