1-(cyclohexylmethyl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 784009
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(C(=O)N2CCOCC2)oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H34N2O4/c28-24(27-12-14-30-15-13-27)23-17-20-16-21(6-7-22(20)31-23)25(29)8-10-26(11-9-25)18-19-4-2-1-3-5-19/h6-7,16-17,19,29H,1-5,8-15,18H2
• InChIKey: DYZAYSWMYFIJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(cyclohexylmethyl)-4-[2-(4-morpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.917034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99212337
• LogD (pH = 7.4): 0.15751953
• Log P: 2.4293706
• 摩尔折射率: 120.6245 cm^3
• 极化性: 47.655727 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.84
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4