3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 640475
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-22(2)13-20(26)11-6-12-23(14-20)19(25)16-9-10-17(21-18(16)24)15-7-4-3-5-8-15/h3-5,7-10,26H,6,11-14H2,1-2H3,(H,21,24)
• InChIKey: YHUMEGHAICAUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-phenyl-1H-pyridin-2-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.141207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.935991
• LogD (pH = 7.4): -1.3390195
• Log P: 0.0077156243
• 摩尔折射率: 102.8305 cm^3
• 极化性: 38.80284 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4