[(4-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 860119
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: C(=O)(c1cocc1)N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C28H29N3O3/c1-30(19-22-6-9-27-23(17-22)3-2-13-29-27)18-21-4-7-25(8-5-21)34-26-10-14-31(15-11-26)28(32)24-12-16-33-20-24/h2-9,12-13,16-17,20,26H,10-11,14-15,18-19H2,1H3
• InChIKey: JOFKHSMYVHKSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{[1-(3-furoyl)-4-piperidinyl]oxy}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): 0.8954906
• LogD (pH = 7.4): 2.6305192
• Log P: 3.8872194
• 摩尔折射率: 132.504 cm^3
• 极化性: 52.04784 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7