2-methyl-5-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol

• ChemBase编号: 481749
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H23N3O2/c1-12-2-3-13(10-15(12)20)16(21)19-8-6-18(7-9-19)14-4-5-17-11-14/h2-3,10,14,17,20H,4-9,11H2,1H3
• InChIKey: KBKVWRKYPBNHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol
• 别名: 2-methyl-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 9.186078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.347068
• LogD (pH = 7.4): -1.7720366
• Log P: -0.23117499
• 摩尔折射率: 83.293 cm^3
• 极化性: 31.856934 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2