2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 352830
• 分子式: C32H38N4O3
• 平均质量: 526.66912
• 单一同位素质量: 526.2943911
• SMILES: c1(CC(=O)N2C(CCOc3cc(CN(Cc4c5ncccc5ccc4)C)ccc3)CCCC2)c(onc1C)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C32H38N4O3/c1-23-30(24(2)39-34-23)20-31(37)36-17-5-4-13-28(36)15-18-38-29-14-6-9-25(19-29)21-35(3)22-27-11-7-10-26-12-8-16-33-32(26)27/h6-12,14,16,19,28H,4-5,13,15,17-18,20-22H2,1-3H3
• InChIKey: HOTBZHYHGFCUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[3-(2-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-piperidinyl}ethoxy)phenyl]-N-methyl-N-(8-quinolinylmethyl)methanamine

理论计算性质

Provided by Chembridge

• LOG S: -5.93
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 0
• Log P: 3.75

JChem

• 摩尔折射率: 154.4708 cm^3
• 极化性: 60.428493 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.392955
• LogD (pH = 7.4): 3.1121938
• Log P: 4.3845477