2-methoxy-5-[3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 685943
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(N2CCN(CC2)C)CC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O3/c1-18-7-9-19(10-8-18)14-5-6-20(12-14)17(22)13-3-4-16(23-2)15(21)11-13/h3-4,11,14,21H,5-10,12H2,1-2H3
• InChIKey: VKCMBTCPMJFBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2-methoxy-5-[3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]phenol
• 别名: 2-methoxy-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.30012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9521213
• LogD (pH = 7.4): -0.1847996
• Log P: 0.38335523
• 摩尔折射率: 90.0097 cm^3
• 极化性: 34.459408 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.32
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3