1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 736773
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H30N2O2/c1-15-3-4-20-19(13-15)16(2)21(25-20)14-22-9-5-17(6-10-22)23-11-7-18(24)8-12-23/h3-4,13,17-18,24H,5-12,14H2,1-2H3
• InChIKey: RKEQTOSNQAKSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.734751
• LogD (pH = 7.4): -0.19709998
• Log P: 2.3654757
• 摩尔折射率: 102.5771 cm^3
• 极化性: 40.731625 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.15
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3