1-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-7-methylquinolin-2-yl)piperidin-4-ol

• ChemBase编号: 459069
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(C)ccc2cc1CNCCCN1CC2CC1C=C2
• InChI: InChI=1S/C25H34N4O/c1-18-3-5-20-15-21(16-26-9-2-10-29-17-19-4-6-22(29)14-19)25(27-24(20)13-18)28-11-7-23(30)8-12-28/h3-6,13,15,19,22-23,26,30H,2,7-12,14,16-17H2,1H3
• InChIKey: MALPEWXDXVOWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-7-methylquinolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-7-methylquinolin-2-yl)piperidin-4-ol
• 别名: 1-[3-({[3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)propyl]amino}methyl)-7-methyl-2-quinolinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.274303
• LogD (pH = 7.4): 0.46269336
• Log P: 2.897395
• 摩尔折射率: 125.1342 cm^3
• 极化性: 48.758698 Å^3
• 极化表面积: 51.63 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.89
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 7