1-(2-methylphenyl)-4-(1-propylpiperidin-4-yl)piperazine

• ChemBase编号: 505282
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N1(c2c(C)cccc2)CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H31N3/c1-3-10-20-11-8-18(9-12-20)21-13-15-22(16-14-21)19-7-5-4-6-17(19)2/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: PEJHSBRFFHIWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(1-propylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-(1-propylpiperidin-4-yl)piperazine
• 别名: 1-(2-methylphenyl)-4-(1-propyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4455712
• LogD (pH = 7.4): 0.95445585
• Log P: 3.3479671
• 摩尔折射率: 96.3016 cm^3
• 极化性: 36.976242 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.0
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4