3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 840885
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-26-15-20-11-16(8-9-21(20)27-2)13-23-10-4-7-19(14-23)17-5-3-6-18(12-17)22(24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-15H2,1-2H3,(H,24,25)
• InChIKey: IUKUUSVIHBEYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[4-methoxy-3-(methoxymethyl)benzyl]piperidin-3-yl}benzoic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.95
• 极化表面积: 59.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7797174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90371084
• LogD (pH = 7.4): 0.90377605
• Log P: 0.9081578
• 摩尔折射率: 106.5958 cm^3
• 极化性: 40.89568 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7