1-[(3-methyl-1H-indol-2-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 655878
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(C(=O)O)(Oc2ccccc2)CC1
• Canonical SMILES: Cc1c(CN2CCC(CC2)(Oc2ccccc2)C(=O)O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-16-18-9-5-6-10-19(18)23-20(16)15-24-13-11-22(12-14-24,21(25)26)27-17-7-3-2-4-8-17/h2-10,23H,11-15H2,1H3,(H,25,26)
• InChIKey: ALLNAACCNWOGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1H-indol-2-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methyl-1H-indol-2-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-1H-indol-2-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.485011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0734605
• LogD (pH = 7.4): 1.0544585
• Log P: 1.0751882
• 摩尔折射率: 104.7145 cm^3
• 极化性: 41.775726 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -7.16
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5