2-[2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 842334
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(C2CCN(Cc3cc(OCC(=O)O)c(cc3)OC)CC2)C)CCCC1
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C21H32N2O4/c1-16(23-9-3-4-10-23)18-7-11-22(12-8-18)14-17-5-6-19(26-2)20(13-17)27-15-21(24)25/h5-6,13,16,18H,3-4,7-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: SUZIISGYFQFACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [2-methoxy-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.124737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.866779
• LogD (pH = 7.4): -1.0958523
• Log P: -0.39730713
• 摩尔折射率: 105.8406 cm^3
• 极化性: 41.409554 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -6.02
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8