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

• ChemBase编号: 349302
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCc2cc(O)ccc2)CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)CCc1cccc(c1)O
• InChI: InChI=1S/C20H31N3O2/c1-21-10-12-22(13-11-21)15-18-5-3-9-23(16-18)20(25)8-7-17-4-2-6-19(24)14-17/h2,4,6,14,18,24H,3,5,7-13,15-16H2,1H3
• InChIKey: VUBUOYBCTLZNIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.267997
• LogD (pH = 7.4): 0.43104357
• Log P: 1.4612374
• 摩尔折射率: 101.7835 cm^3
• 极化性: 39.519165 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.09
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5