{[3-(2-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 329719
• 分子式: C35H37N5O2
• 平均质量: 559.70058
• 单一同位素质量: 559.29472545
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C35H37N5O2/c1-38(25-30-9-5-8-28-10-6-18-37-34(28)30)24-27-7-4-12-33(23-27)42-22-17-32-11-2-3-20-40(32)35(41)29-13-15-31(16-14-29)39-21-19-36-26-39/h4-10,12-16,18-19,21,23,26,32H,2-3,11,17,20,22,24-25H2,1H3
• InChIKey: LROXTCLLBYKKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[3-(2-{1-[4-(imidazol-1-yl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-[3-(2-{1-[4-(1H-imidazol-1-yl)benzoyl]-2-piperidinyl}ethoxy)phenyl]-N-methyl-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): 2.0051868
• LogD (pH = 7.4): 4.167168
• Log P: 5.4720697
• 摩尔折射率: 177.1846 cm^3
• 极化性: 66.00664 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.09
• LOG S: -6.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 10