methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 676277
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: C1(N2CCOCC2)(CN(Cc2n[nH]cc2)C)CCCCC1
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1n[nH]cc1
• InChI: InChI=1S/C16H28N4O/c1-19(13-15-5-8-17-18-15)14-16(6-3-2-4-7-16)20-9-11-21-12-10-20/h5,8H,2-4,6-7,9-14H2,1H3,(H,17,18)
• InChIKey: WXILJEXLXSJRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})(1H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[1-(4-morpholinyl)cyclohexyl]-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.191082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0267009
• LogD (pH = 7.4): 0.77494437
• Log P: 1.8234818
• 摩尔折射率: 85.7633 cm^3
• 极化性: 33.36145 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: 2.44
• LOG S: -2.41
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5