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

• ChemBase编号: 352554
• 分子式: C36H38N4O2S
• 平均质量: 590.77752
• 单一同位素质量: 590.27154748
• SMILES: n1c(scc1CC(=O)N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C36H38N4O2S/c1-39(25-30-14-8-13-28-15-9-19-37-35(28)30)24-27-10-7-17-33(22-27)42-21-18-32-16-5-6-20-40(32)34(41)23-31-26-43-36(38-31)29-11-3-2-4-12-29/h2-4,7-15,17,19,22,26,32H,5-6,16,18,20-21,23-25H2,1H3
• InChIKey: YSQGDNOYWWXAIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.76679
• LogD (pH = 7.4): 5.4861293
• Log P: 6.758484
• 摩尔折射率: 183.2256 cm^3
• 极化性: 69.015396 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.77
• LOG S: -7.8
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11