3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 826377
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(=O)n(ccc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-22(2)15-16-9-11-17(12-10-16)19-8-4-5-14-24(19)21(26)18-7-6-13-23(3)20(18)25/h6-7,9-13,19H,4-5,8,14-15H2,1-3H3
• InChIKey: ORIKLHMMJHKNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1127534
• LogD (pH = 7.4): 0.5175052
• Log P: 2.0441937
• 摩尔折射率: 105.5994 cm^3
• 极化性: 39.949154 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4