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

• ChemBase编号: 828584
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1[nH]c(cc1C(C)C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: CC(c1n[nH]c(c1)CN1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C17H30N4O/c1-14(2)17-11-15(18-19-17)12-21-6-4-3-5-16(21)13-20-7-9-22-10-8-20/h11,14,16H,3-10,12-13H2,1-2H3,(H,18,19)
• InChIKey: LGFXBGGFYJMVAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37936234
• LogD (pH = 7.4): 1.4142879
• Log P: 2.2239974
• 摩尔折射率: 90.8643 cm^3
• 极化性: 35.122356 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.61
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5