2-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)quinolin-4-ol

• ChemBase编号: 781285
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: n1c(cc(c2c1cccc2)O)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Oc1cc(CN(CC2CCCO2)CC2CCN(CC2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C26H37N3O2/c30-26-16-21(27-25-10-4-3-9-24(25)26)18-28(19-23-8-5-15-31-23)17-20-11-13-29(14-12-20)22-6-1-2-7-22/h3-4,9-10,16,20,22-23H,1-2,5-8,11-15,17-19H2,(H,27,30)
• InChIKey: HRRFAXKTAFEXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)quinolin-4-ol
• IUPAC传统名: 2-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)quinolin-4-ol
• 别名: 2-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 9.804354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3983103
• LogD (pH = 7.4): 1.0454677
• Log P: 3.4535909
• 摩尔折射率: 124.9177 cm^3
• 极化性: 50.450012 Å^3
• 极化表面积: 48.83 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: 4.72
• LOG S: -3.23
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7