3-(cyclopropylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 449736
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)COC)CCC1)CC1CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C20H29NO4/c1-24-13-17-10-16(6-7-18(17)25-2)12-21-9-3-8-20(14-21,19(22)23)11-15-4-5-15/h6-7,10,15H,3-5,8-9,11-14H2,1-2H3,(H,22,23)
• InChIKey: GWQZKQBEAUVHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.293597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39777884
• LogD (pH = 7.4): 0.39638826
• Log P: 0.39920542
• 摩尔折射率: 97.3083 cm^3
• 极化性: 38.050938 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8