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

• ChemBase编号: 499243
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1c(cncc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1ccncc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-4-7-19(12-17)14-25-11-5-9-22(27,21(25)26)16-24(3)15-20-8-10-23-13-18(20)2/h4,6-8,10,12-13,27H,5,9,11,14-16H2,1-3H3
• InChIKey: AWTCLIPXDIOAFA-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-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32267976
• LogD (pH = 7.4): 1.4312997
• Log P: 2.5702887
• 摩尔折射率: 108.3823 cm^3
• 极化性: 41.749897 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6