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

• ChemBase编号: 368702
• 分子式: C32H34FN3O2
• 平均质量: 511.6296632
• 单一同位素质量: 511.26350556
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccccc1F
• InChI: InChI=1S/C32H34FN3O2/c1-35(23-26-11-7-10-25-12-8-18-34-31(25)26)22-24-9-6-14-28(21-24)38-20-17-27-13-4-5-19-36(27)32(37)29-15-2-3-16-30(29)33/h2-3,6-12,14-16,18,21,27H,4-5,13,17,19-20,22-23H2,1H3
• InChIKey: JPBPHAFFSRHXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[1-(2-fluorobenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: [(3-{2-[1-(2-fluorobenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(2-fluorobenzoyl)-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): 2.8600624
• LogD (pH = 7.4): 4.579254
• Log P: 5.8516073
• 摩尔折射率: 149.4526 cm^3
• 极化性: 58.517887 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.51
• LOG S: -6.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9