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

• ChemBase编号: 612295
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C21H31N3O/c1-16-3-4-21-17(13-16)14-19(22(21)2)15-23-9-5-18(6-10-23)24-11-7-20(25)8-12-24/h3-4,13-14,18,20,25H,5-12,15H2,1-2H3
• InChIKey: JNHOZMGIEUOSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8310926
• LogD (pH = 7.4): -0.5119664
• Log P: 2.015369
• 摩尔折射率: 104.678 cm^3
• 极化性: 41.58219 Å^3
• 极化表面积: 31.64 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.64
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3