3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 418229
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCC2CN(Cc3cc(O)ccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H31N3O2/c1-21-10-12-23(13-11-21)20(25)8-7-17-5-3-9-22(15-17)16-18-4-2-6-19(24)14-18/h2,4,6,14,17,24H,3,5,7-13,15-16H2,1H3
• InChIKey: GTXNUSHFGWVNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 3-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• 摩尔折射率: 101.7283 cm^3
• 极化性: 39.517048 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.487865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5636866
• LogD (pH = 7.4): 0.5829328
• Log P: 1.6082852

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.44