2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 330547
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(N2CCC(N3CCCC3)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H26N2O3/c22-19(23)17(16-5-3-4-14-8-13-24-18(14)16)21-11-6-15(7-12-21)20-9-1-2-10-20/h3-5,15,17H,1-2,6-13H2,(H,22,23)
• InChIKey: CRJQDEPRJMLBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5392915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5390022
• LogD (pH = 7.4): -1.035661
• Log P: -0.8341978
• 摩尔折射率: 93.1955 cm^3
• 极化性: 36.23893 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4