3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 435830
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C22H29N3O2/c1-15-13-19(21(26)23-16(15)2)22(27)25-12-6-5-7-20(25)18-10-8-17(9-11-18)14-24(3)4/h8-11,13,20H,5-7,12,14H2,1-4H3,(H,23,26)
• InChIKey: OYGIZHGNLXNXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.006017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8909081
• LogD (pH = 7.4): 0.73932713
• Log P: 2.2659516
• 摩尔折射率: 110.8038 cm^3
• 极化性: 41.792492 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4