(3-ethyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-3-yl)methanol

• ChemBase编号: 554476
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-21(17-25)9-4-10-24(16-21)20(26)19-7-5-18(6-8-19)15-23-13-11-22(2)12-14-23/h5-8,25H,3-4,9-17H2,1-2H3
• InChIKey: KSRUJQNORHDQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-3-yl)methanol
• 别名: (3-ethyl-1-{4-[(4-methyl-1-piperazinyl)methyl]benzoyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90268916
• LogD (pH = 7.4): 0.8695293
• Log P: 1.8168919
• 摩尔折射率: 106.91 cm^3
• 极化性: 41.15382 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: 0.0
• LOG S: -3.13
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5