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

• ChemBase编号: 424245
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-20(16-24)9-4-10-23(15-20)19(25)17-5-7-18(8-6-17)22-13-11-21(2)12-14-22/h5-8,24H,3-4,9-16H2,1-2H3
• InChIKey: XIJKFNZFKTWJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[4-(4-methyl-1-piperazinyl)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): -0.2586732
• LogD (pH = 7.4): 1.4635382
• Log P: 1.983539
• 摩尔折射率: 102.7959 cm^3
• 极化性: 38.925564 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.73
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4