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

• ChemBase编号: 731851
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)COC)CCC1)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C18H27NO4/c1-4-18(17(20)21)8-5-9-19(13-18)11-14-6-7-16(23-3)15(10-14)12-22-2/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,20,21)
• InChIKey: ZBKHDDVLSVBXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2728932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1301266
• LogD (pH = 7.4): 0.12793542
• Log P: 0.13146305
• 摩尔折射率: 89.9609 cm^3
• 极化性: 35.09727 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.81
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7