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

• ChemBase编号: 451659
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)O)(CN(Cc2cc(CN3CCCC3)c(cc2)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(c(c1)CN1CCCC1)OC)C(=O)O
• InChI: InChI=1S/C21H32N2O3/c1-3-21(20(24)25)9-6-12-23(16-21)14-17-7-8-19(26-2)18(13-17)15-22-10-4-5-11-22/h7-8,13H,3-6,9-12,14-16H2,1-2H3,(H,24,25)
• InChIKey: IPUHCYJOZDNFQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2696838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.026565
• LogD (pH = 7.4): -0.2503822
• Log P: 0.45635426
• 摩尔折射率: 104.4775 cm^3
• 极化性: 40.72508 Å^3
• 极化表面积: 53.01 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: 2.8
• LOG S: -6.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7