1-(4-methoxyphenyl)-4-(1-propylpiperidin-4-yl)piperazine

• ChemBase编号: 651605
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(c2ccc(cc2)OC)CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H31N3O/c1-3-10-20-11-8-18(9-12-20)22-15-13-21(14-16-22)17-4-6-19(23-2)7-5-17/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: BPSYPPQXAAYREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.101854
• LogD (pH = 7.4): 0.28885663
• Log P: 2.6768744
• 摩尔折射率: 97.7236 cm^3
• 极化性: 37.69858 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.58
• LOG S: -2.71
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3