2-methyl-4-({4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 626959
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCCC2)c(N2CCN(Cc3cc(c(cc3)O)C)CC2)nccc1
• Canonical SMILES: O=C(c1cccnc1N1CCN(CC1)Cc1ccc(c(c1)C)O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-17-15-18(6-7-20(17)27)16-24-11-13-25(14-12-24)21-19(5-4-8-23-21)22(28)26-9-2-3-10-26/h4-8,15,27H,2-3,9-14,16H2,1H3
• InChIKey: GMKCRDBNTKZVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-({4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-methyl-4-({4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol
• 别名: 2-methyl-4-({4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.851221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0755436
• LogD (pH = 7.4): 2.6595354
• Log P: 2.9433134
• 摩尔折射率: 112.7408 cm^3
• 极化性: 42.00632 Å^3
• 极化表面积: 59.91 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: 1.65
• LOG S: -2.8
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4