5,8-dimethyl-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 742567
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(c(cc(n1)CN1[C@H](C(=O)N3CCCCC3)CCC1)O)c(ccc2C)C
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cc(O)c2c(n1)c(C)ccc2C)N1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-15-8-9-16(2)21-20(15)19(26)13-17(23-21)14-25-12-6-7-18(25)22(27)24-10-4-3-5-11-24/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H,23,26)/t18-/m0/s1
• InChIKey: QIVPLQUEKHTGGL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.356075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4067564
• LogD (pH = 7.4): 3.4083166
• Log P: 3.4635594
• 摩尔折射率: 107.1916 cm^3
• 极化性: 42.619972 Å^3
• 极化表面积: 56.67 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: 3.52
• LOG S: -4.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3