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

• ChemBase编号: 762410
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c23-19(7-3-8-21-10-12-26-13-11-21)22-9-2-6-18(15-22)16-4-1-5-17(14-16)20(24)25/h1,4-5,14,18H,2-3,6-13,15H2,(H,24,25)
• InChIKey: YPEBOJGTSRRHNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0406623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99032754
• LogD (pH = 7.4): -1.3109705
• Log P: -0.99747264
• 摩尔折射率: 100.182 cm^3
• 极化性: 38.572575 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6