[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 314670
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C30H35N5O2/c1-22-15-29(34(3)32-22)30(36)35-14-6-8-25(20-35)21-37-27-10-4-7-23(17-27)18-33(2)19-24-11-12-28-26(16-24)9-5-13-31-28/h4-5,7,9-13,15-17,25H,6,8,14,18-21H2,1-3H3
• InChIKey: UNJPMXBPSFBGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[3-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-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): 0.8078296
• LogD (pH = 7.4): 2.5639443
• Log P: 3.7283628
• 摩尔折射率: 158.0822 cm^3
• 极化性: 57.365807 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -6.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8