1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 584078
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(c2ncc(cc2)C)(CC1)O)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H27N3O/c1-3-25-11-8-19-6-5-18(14-20(19)25)16-24-12-9-22(26,10-13-24)21-7-4-17(2)15-23-21/h4-8,11,14-15,26H,3,9-10,12-13,16H2,1-2H3
• InChIKey: PNLRONVHBFUGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(1-ethylindol-6-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35212842
• LogD (pH = 7.4): 2.1105955
• Log P: 3.2417893
• 摩尔折射率: 106.0713 cm^3
• 极化性: 42.113148 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4