[2-({4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 847795
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C20H31N3O3/c1-26-13-12-21-7-6-18(15-21)20(25)23-10-8-22(9-11-23)14-17-4-2-3-5-19(17)16-24/h2-5,18,24H,6-16H2,1H3
• InChIKey: ROXXBFYISVEWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0663137
• LogD (pH = 7.4): -1.3878642
• Log P: 0.37229586
• 摩尔折射率: 103.7527 cm^3
• 极化性: 40.216656 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7