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

• ChemBase编号: 557832
• 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(n2nccc2)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C33H33N5O2/c1-36(24-27-7-3-10-32-31(27)9-4-17-34-32)23-25-6-2-8-30(22-25)40-29-15-20-37(21-16-29)33(39)26-11-13-28(14-12-26)38-19-5-18-35-38/h2-14,17-19,22,29H,15-16,20-21,23-24H2,1H3
• InChIKey: MMTKVIYGEWUDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[3-({1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}oxy)phenyl]-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): 1.6826925
• LogD (pH = 7.4): 3.320455
• Log P: 4.8327923
• 摩尔折射率: 158.3523 cm^3
• 极化性: 62.304813 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: 4.16
• LOG S: -6.47
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8