1-{4-[2-(cyclohexylmethyl)morpholin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 597691
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O2/c1-15(21)19-9-7-17(8-10-19)20-11-12-22-18(14-20)13-16-5-3-2-4-6-16/h16-18H,2-14H2,1H3
• InChIKey: JYQMZXWDQASZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclohexylmethyl)morpholin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(cyclohexylmethyl)morpholin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-2-(cyclohexylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.478867
• LogD (pH = 7.4): 1.2440355
• Log P: 1.7660347
• 摩尔折射率: 88.8781 cm^3
• 极化性: 35.121487 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3