2-({4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 412877
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3c(O)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C22H33N3O3/c26-21-4-2-1-3-19(21)17-23-9-7-20(8-10-23)24-11-5-18(6-12-24)22(27)25-13-15-28-16-14-25/h1-4,18,20,26H,5-17H2
• InChIKey: BUYFEOJEZLQCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-{[4-(4-morpholinylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.556263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2302656
• LogD (pH = 7.4): -1.4671743
• Log P: -0.17340004
• 摩尔折射率: 111.1047 cm^3
• 极化性: 43.16193 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: 0.28
• LOG S: -1.17
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4