4-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 681276
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(cc2)O)CCC1)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c26-21-5-3-18(4-6-21)16-23-10-7-20(8-11-23)25-9-1-2-19(17-25)22(27)24-12-14-28-15-13-24/h3-6,19-20,26H,1-2,7-17H2
• InChIKey: RFKXEZSYPAURLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-{[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.376174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5562537
• LogD (pH = 7.4): -1.4238322
• Log P: 0.3564238
• 摩尔折射率: 110.9507 cm^3
• 极化性: 43.161686 Å^3
• 极化表面积: 56.25 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: 1.61
• LOG S: -2.82
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4