2-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 535551
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(CCN(C)C)CCCC1)C
• Canonical SMILES: CN(CCC1CCCCN1Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C17H29N3O/c1-13-11-18-16(14(2)17(13)21)12-20-9-6-5-7-15(20)8-10-19(3)4/h11,15H,5-10,12H2,1-4H3,(H,18,21)
• InChIKey: BMYKYBRGANKVAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1918616
• LogD (pH = 7.4): 0.23607546
• Log P: 1.9174994
• 摩尔折射率: 90.1169 cm^3
• 极化性: 34.37316 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.99
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5