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

• ChemBase编号: 379240
• 分子式: C34H35N5O2
• 平均质量: 545.674
• 单一同位素质量: 545.27907539
• SMILES: c1(C(=O)N2CC(COc3cc(CN(Cc4cc5c(nccc5)cc4)C)ccc3)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C34H35N5O2/c1-38(22-26-14-15-31-29(18-26)12-6-16-35-31)21-25-8-5-13-30(19-25)41-24-27-9-7-17-39(23-27)34(40)33-20-32(36-37-33)28-10-3-2-4-11-28/h2-6,8,10-16,18-20,27H,7,9,17,21-24H2,1H3,(H,36,37)
• InChIKey: JBLOXHQFXNLXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 9.435227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5863552
• LogD (pH = 7.4): 4.338133
• Log P: 5.2310715
• 摩尔折射率: 163.0389 cm^3
• 极化性: 64.862885 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 5.09
• LOG S: -7.5
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9