1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 400030
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1(C(=O)N(CC(C)(C)C)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-16-17-9-6-7-10-18(17)23-19(16)13-24(5)15-22(27)11-8-12-25(20(22)26)14-21(2,3)4/h6-7,9-10,23,27H,8,11-15H2,1-5H3
• InChIKey: FGKOFKGEWGLJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18726315
• LogD (pH = 7.4): 1.9011962
• Log P: 3.1911335
• 摩尔折射率: 109.9917 cm^3
• 极化性: 43.88119 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6