3-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 818785
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-15-14-20(26)21(16(2)23-15)22(27)24-12-10-18(11-13-24)19(25)9-8-17-6-4-3-5-7-17/h3-7,14,18-19,25H,8-13H2,1-2H3,(H,23,26)
• InChIKey: FDCZOMJCUUMETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.78305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2016792
• LogD (pH = 7.4): 2.201663
• Log P: 2.2016802
• 摩尔折射率: 109.1256 cm^3
• 极化性: 40.81238 Å^3
• 极化表面积: 69.64 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: 1.53
• LOG S: -3.19
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5