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

• ChemBase编号: 464075
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H33N3O2/c1-18(26)21-7-3-5-20(15-21)17-24-10-4-6-19(16-24)8-9-22(27)25-13-11-23(2)12-14-25/h3,5,7,15,19H,4,6,8-14,16-17H2,1-2H3
• InChIKey: XUVYUTGQXOVOJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1946502
• LogD (pH = 7.4): 0.9581607
• Log P: 1.7440537
• 摩尔折射率: 110.1502 cm^3
• 极化性: 42.649227 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -0.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6