2-(3-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 550385
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cc(O)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-7-3-5-18(15-21)16-22(28)24-13-8-20(9-14-24)26-12-4-6-19(17-26)23(29)25-10-1-2-11-25/h3,5,7,15,19-20,27H,1-2,4,6,8-14,16-17H2
• InChIKey: AWIQKBDTZDKBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 3-{2-oxo-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.167511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1278439
• LogD (pH = 7.4): -0.8244176
• Log P: 0.51392835
• 摩尔折射率: 113.7977 cm^3
• 极化性: 43.995815 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4