[(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 467934
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: C(=O)(N1CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1)c1cocc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccoc1
• InChI: InChI=1S/C29H31N3O3/c1-31(18-23-9-10-28-25(15-23)7-3-12-30-28)17-22-5-2-8-27(16-22)35-20-24-6-4-13-32(19-24)29(33)26-11-14-34-21-26/h2-3,5,7-12,14-16,21,24H,4,6,13,17-20H2,1H3
• InChIKey: FGPMOGUMLDZIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (3-{[1-(3-furoyl)-3-piperidinyl]methoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4689642
• LogD (pH = 7.4): 3.22496
• Log P: 4.389377
• 摩尔折射率: 137.2232 cm^3
• 极化性: 53.89291 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8