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

• ChemBase编号: 616992
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCCC(C1)N1CCOCC1)C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)22-16(4)18(15(3)19-22)13-20-7-5-6-17(12-20)21-8-10-23-11-9-21/h14,17H,5-13H2,1-4H3
• InChIKey: RSQLFKTWDQKHIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3345096
• LogD (pH = 7.4): 0.40055642
• Log P: 1.7125257
• 摩尔折射率: 106.7175 cm^3
• 极化性: 36.80417 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: 1.94
• LOG S: -1.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 3