1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 687455
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Cc1c(CN2CCC(C2)(O)CN2CCCCC2)oc2c1cccc2
• InChI: InChI=1S/C20H28N2O2/c1-16-17-7-3-4-8-18(17)24-19(16)13-22-12-9-20(23,15-22)14-21-10-5-2-6-11-21/h3-4,7-8,23H,2,5-6,9-15H2,1H3
• InChIKey: DWHTXOWOPOXUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7579036
• LogD (pH = 7.4): -0.14800526
• Log P: 2.5580678
• 摩尔折射率: 97.2701 cm^3
• 极化性: 38.9668 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.45
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4