4-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 696865
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H25NO4/c1-28-21-13-18-5-2-4-17(18)12-20(21)22(25)24-11-3-6-19(14-24)15-7-9-16(10-8-15)23(26)27/h7-10,12-13,19H,2-6,11,14H2,1H3,(H,26,27)
• InChIKey: JIIZHARSWYVKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.682953
• LogD (pH = 7.4): 1.0087467
• Log P: 4.1279783
• 摩尔折射率: 108.239 cm^3
• 极化性: 40.717606 Å^3
• 极化表面积: 66.84 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: 4.07
• LOG S: -5.44
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4