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

• ChemBase编号: 592432
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(CCc2cc(O)ccc2)CCCC1)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-13-22-20(16(2)21(15)25)14-23-11-4-3-7-18(23)10-9-17-6-5-8-19(24)12-17/h5-6,8,12-13,18,24H,3-4,7,9-11,14H2,1-2H3,(H,22,25)
• InChIKey: DUOYQZHVNLTKSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.117045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0144696
• LogD (pH = 7.4): 2.7368274
• Log P: 3.8052197
• 摩尔折射率: 103.1819 cm^3
• 极化性: 39.283028 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.64
• LOG S: -3.2
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5