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

• ChemBase编号: 691251
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCN2CCOCC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c22-18(6-8-20-9-11-25-12-10-20)21-7-2-5-17(14-21)15-3-1-4-16(13-15)19(23)24/h1,3-4,13,17H,2,5-12,14H2,(H,23,24)
• InChIKey: WTRMKPFOOLBRRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0406146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2628222
• LogD (pH = 7.4): -1.6134483
• Log P: -1.2722826
• 摩尔折射率: 95.427 cm^3
• 极化性: 36.73552 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5