3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 629972
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC(N3CCC(CC3)CO)CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)18-6-5-17(19(25)21-18)20(26)23-9-3-4-16(12-23)22-10-7-15(13-24)8-11-22/h5-6,14-16,24H,3-4,7-13H2,1-2H3,(H,21,25)
• InChIKey: TYAGPJQOKZJOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-6-isopropyl-1H-pyridin-2-one
• 别名: 3-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]carbonyl}-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.6986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4596655
• LogD (pH = 7.4): -0.7686327
• Log P: 0.5032806
• 摩尔折射率: 104.3225 cm^3
• 极化性: 39.46532 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4