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

• ChemBase编号: 586415
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H34N4O/c1-2-6-17(7-3-1)20-18(14-21-22-20)15-24-9-5-4-8-19(24)16-23-10-12-25-13-11-23/h14,17,19H,1-13,15-16H2,(H,21,22)
• InChIKey: HQMYCIBIDZZEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0853163
• LogD (pH = 7.4): 1.8006076
• Log P: 3.1739762
• 摩尔折射率: 102.9876 cm^3
• 极化性: 39.91953 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: 2.78
• LOG S: -3.09
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5