4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 851482
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O/c1-17-13-18(2)20(21(14-17)25-8-4-6-22-25)16-23-7-3-5-19(15-23)24-9-11-26-12-10-24/h4,6,8,13-14,19H,3,5,7,9-12,15-16H2,1-2H3
• InChIKey: QLWPIKPVHCIZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine
• 别名: 4-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11174078
• LogD (pH = 7.4): 1.3024567
• Log P: 3.2930124
• 摩尔折射率: 107.3496 cm^3
• 极化性: 41.656883 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -1.66
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4