4-(1,3-dimethyl-4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}-1H-pyrazol-5-yl)morpholine

• ChemBase编号: 580637
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-6-8-21(9-7-18)29-17-20-5-4-10-26(15-20)16-22-19(2)24-25(3)23(22)27-11-13-28-14-12-27/h6-9,20H,4-5,10-17H2,1-3H3
• InChIKey: VTUWTOOBXAFERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}-1H-pyrazol-5-yl)morpholine
• IUPAC传统名: 4-(2,5-dimethyl-4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyrazol-3-yl)morpholine
• 别名: 4-[1,3-dimethyl-4-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)-1H-pyrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42524645
• LogD (pH = 7.4): 2.2008946
• Log P: 3.1204972
• 摩尔折射率: 128.5966 cm^3
• 极化性: 44.842533 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.04
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6