2-methoxy-4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 365812
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3cc(c(cc3)O)OC)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H33N3O2/c1-19-6-3-4-8-22(19)27-14-12-26(13-15-27)21-7-5-11-25(18-21)17-20-9-10-23(28)24(16-20)29-2/h3-4,6,8-10,16,21,28H,5,7,11-15,17-18H2,1-2H3
• InChIKey: URHGQQNNOYDIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.962144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0002803
• LogD (pH = 7.4): 2.7743578
• Log P: 3.9290257
• 摩尔折射率: 119.8649 cm^3
• 极化性: 45.974976 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.34
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4