2-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 530170
• 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)c3cc(c(cc3)C)O)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C23H33N3O3/c1-17-6-7-18(15-21(17)27)22(28)25-13-8-20(9-14-25)26-12-4-5-19(16-26)23(29)24-10-2-3-11-24/h6-7,15,19-20,27H,2-5,8-14,16H2,1H3
• InChIKey: AHMOQETXAJRUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.0063925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5869758
• LogD (pH = 7.4): -0.2654306
• Log P: 0.9909527
• 摩尔折射率: 114.7875 cm^3
• 极化性: 43.7058 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.92
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3