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

• ChemBase编号: 860914
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(nn(c1)C)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C17H30N4O/c1-15-16(13-19(2)18-15)14-21-7-4-3-5-17(21)6-8-20-9-11-22-12-10-20/h13,17H,3-12,14H2,1-2H3
• InChIKey: CZGFOCWTQCUQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6518352
• LogD (pH = 7.4): -0.561094
• Log P: 1.2441099
• 摩尔折射率: 101.8668 cm^3
• 极化性: 35.041115 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 0.87
• LOG S: -1.17
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5