3-{1-[2-(morpholin-4-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 693754
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CN2CCOCC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C18H24N2O4/c21-17(13-19-7-9-24-10-8-19)20-6-2-5-16(12-20)14-3-1-4-15(11-14)18(22)23/h1,3-4,11,16H,2,5-10,12-13H2,(H,22,23)
• InChIKey: KDSRRWJKIYLPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(morpholin-4-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(morpholin-4-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-[1-(morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.011842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7406155
• LogD (pH = 7.4): -2.0259712
• Log P: -0.6343594
• 摩尔折射率: 90.7276 cm^3
• 极化性: 34.899364 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: 1.89
• LOG S: -3.24
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4