methyl({[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine

• ChemBase编号: 474497
• 分子式: C34H35N5O2
• 平均质量: 545.674
• 单一同位素质量: 545.27907539
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C34H35N5O2/c1-37(23-27-10-15-33-30(20-27)8-3-16-35-33)22-26-6-2-9-32(21-26)41-25-28-7-4-18-38(24-28)34(40)29-11-13-31(14-12-29)39-19-5-17-36-39/h2-3,5-6,8-17,19-21,28H,4,7,18,22-25H2,1H3
• InChIKey: QMOJNCKOGMUTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl({[3-({1-[4-(pyrazol-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}methoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4144797
• LogD (pH = 7.4): 4.170532
• Log P: 5.33495
• 摩尔折射率: 163.0715 cm^3
• 极化性: 64.15042 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -6.5
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9