1-(4-benzylpiperazin-1-yl)-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 417057
• 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(ccc(c3)OC)O)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)O
• InChI: InChI=1S/C27H37N3O3/c1-33-25-10-11-26(31)24(18-25)21-29-13-5-8-23(20-29)9-12-27(32)30-16-14-28(15-17-30)19-22-6-3-2-4-7-22/h2-4,6-7,10-11,18,23,31H,5,8-9,12-17,19-21H2,1H3
• InChIKey: DPOKSJUQTRFKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 2-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.613822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4218984
• LogD (pH = 7.4): 1.5249331
• Log P: 2.7173011
• 摩尔折射率: 132.8041 cm^3
• 极化性: 51.63073 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -2.84
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7