1-(4-benzylpiperazin-1-yl)-3-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 402473
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)CCC2CN(Cc3c(c(OC)ccc3)O)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-33-25-11-5-10-24(27(25)32)21-29-14-6-9-23(20-29)12-13-26(31)30-17-15-28(16-18-30)19-22-7-3-2-4-8-22/h2-5,7-8,10-11,23,32H,6,9,12-21H2,1H3
• InChIKey: FIJMCURVBAOFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 2-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-6-methoxyphenol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.6
• LOG S: -2.79
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.4157485
• LogD (pH = 7.4): 1.5243125
• Log P: 2.6012897
• 摩尔折射率: 132.8041 cm^3
• 极化性: 51.63319 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.418923
• 质子受体: 5
• 质子供体: 1