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

• ChemBase编号: 510504
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2CCC(CC2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CC1CCN(CC1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-15-8-11-21(12-9-15)14-19(23)22-10-2-3-18(13-22)16-4-6-17(7-5-16)20(24)25/h4-7,15,18H,2-3,8-14H2,1H3,(H,24,25)
• InChIKey: RFODDCIEOTUYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0360765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26737657
• LogD (pH = 7.4): -0.32896188
• Log P: -0.26131004
• 摩尔折射率: 98.3437 cm^3
• 极化性: 37.867546 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4