[(3-{2-[1-(furan-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 378196
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1cocc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cocc1
• InChI: InChI=1S/C30H33N3O3/c1-32(21-25-9-5-8-24-10-6-15-31-29(24)25)20-23-7-4-12-28(19-23)36-18-14-27-11-2-3-16-33(27)30(34)26-13-17-35-22-26/h4-10,12-13,15,17,19,22,27H,2-3,11,14,16,18,20-21H2,1H3
• InChIKey: CKJSLWPVJBYSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[1-(furan-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: [(3-{2-[1-(furan-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(3-furoyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8576059
• LogD (pH = 7.4): 3.5767977
• Log P: 4.8491507
• 摩尔折射率: 141.7496 cm^3
• 极化性: 55.738987 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9