2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-2-yl)acetic acid

• ChemBase编号: 820916
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(CC(=O)O)CCCC1)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C20H30N2O3/c1-25-19-8-7-16(12-17(19)15-21-9-4-5-10-21)14-22-11-3-2-6-18(22)13-20(23)24/h7-8,12,18H,2-6,9-11,13-15H2,1H3,(H,23,24)
• InChIKey: FJVJJBXBLBFAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-2-yl)acetic acid
• IUPAC传统名: (1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-2-yl)acetic acid
• 别名: {1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperidin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2985575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.582655
• LogD (pH = 7.4): -0.80759865
• Log P: -0.18529229
• 摩尔折射率: 99.7438 cm^3
• 极化性: 38.88311 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: 2.09
• LOG S: -5.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7