3-hydroxy-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 622795
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1c(cncc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C22H29N3O2/c1-18-15-23-12-9-20(18)16-24(2)17-22(27)11-6-13-25(21(22)26)14-10-19-7-4-3-5-8-19/h3-5,7-9,12,15,27H,6,10-11,13-14,16-17H2,1-2H3
• InChIKey: FJMRTCSKLUCTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4434185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5474463
• LogD (pH = 7.4): 1.2065319
• Log P: 2.3455284
• 摩尔折射率: 108.0961 cm^3
• 极化性: 41.8302 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.5
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7