2-(morpholin-4-yl)-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 857516
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(cc2c(n1)cccc2)CN1CC(c2[nH]ncc2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2ccccc2cc1CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C22H27N5O/c1-2-6-20-17(4-1)14-19(22(24-20)27-10-12-28-13-11-27)16-26-9-3-5-18(15-26)21-7-8-23-25-21/h1-2,4,6-8,14,18H,3,5,9-13,15-16H2,(H,23,25)
• InChIKey: XYDAJKBBFIZGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-(morpholin-4-yl)-3-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}quinoline
• 别名: 2-morpholin-4-yl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• LogD (pH = 7.4): 1.560704
• Log P: 3.0152755
• 摩尔折射率: 112.6673 cm^3
• 极化性: 43.58892 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.3655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10538357

Provided by Chembridge

• Log P: 0.78
• LOG S: -1.61
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1