{[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 419501
• 分子式: C33H33N5O2
• 平均质量: 531.64742
• 单一同位素质量: 531.26342532
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C33H33N5O2/c1-36(23-27-6-3-9-32-31(27)8-4-16-35-32)22-25-5-2-7-30(21-25)40-29-14-18-37(19-15-29)33(39)26-10-12-28(13-11-26)38-20-17-34-24-38/h2-13,16-17,20-21,24,29H,14-15,18-19,22-23H2,1H3
• InChIKey: FRSGEZTUWBPHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[3-({1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[3-({1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88475776
• LogD (pH = 7.4): 2.9652529
• Log P: 4.5101385
• 摩尔折射率: 167.939 cm^3
• 极化性: 62.313705 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -6.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8