3-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 541815
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H32N2O4/c26-21(27)19-7-4-6-18(16-19)20-8-5-11-24(17-20)22(28)23(9-2-1-3-10-23)25-12-14-29-15-13-25/h4,6-7,16,20H,1-3,5,8-15,17H2,(H,26,27)
• InChIKey: WIEWGSKDZJYRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(1-morpholin-4-ylcyclohexyl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0210958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58874327
• LogD (pH = 7.4): 0.13543105
• Log P: 0.5720342
• 摩尔折射率: 111.7816 cm^3
• 极化性: 43.363525 Å^3
• 极化表面积: 70.08 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: 3.43
• LOG S: -5.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4