3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 742832
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C22H29N3O2/c1-16-8-13-19(21(26)24(16)4)22(27)25-14-6-5-7-20(25)18-11-9-17(10-12-18)15-23(2)3/h8-13,20H,5-7,14-15H2,1-4H3
• InChIKey: UGOJXHVXQJUMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,6-dimethylpyridin-2-one
• 别名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-1,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9106807
• LogD (pH = 7.4): 0.71957797
• Log P: 2.2462664
• 摩尔折射率: 111.4185 cm^3
• 极化性: 41.792492 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: 1.85
• LOG S: -3.46
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4