4-(1-{1-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 666018
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(ncc1)C)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccnn1C
• InChI: InChI=1S/C16H28N4O/c1-14(20-9-11-21-12-10-20)15-4-7-19(8-5-15)13-16-3-6-17-18(16)2/h3,6,14-15H,4-5,7-13H2,1-2H3
• InChIKey: YCTOBBHQDAKAFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0596166
• LogD (pH = 7.4): -0.65182716
• Log P: 0.94798523
• 摩尔折射率: 97.144 cm^3
• 极化性: 33.28006 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.23
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4