1-[2-(cyclohexylmethyl)morpholin-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 788854
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H29N3O2/c22-18(8-4-7-16-12-19-20-13-16)21-9-10-23-17(14-21)11-15-5-2-1-3-6-15/h12-13,15,17H,1-11,14H2,(H,19,20)
• InChIKey: RMPATKUQPQINHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 2-(cyclohexylmethyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7667458
• LogD (pH = 7.4): 2.766888
• Log P: 2.7668898
• 摩尔折射率: 91.0383 cm^3
• 极化性: 35.20401 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6