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

• ChemBase编号: 373958
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H31N3O3/c1-14-11-15(2)21(3)19(25)18(14)20(26)23-8-4-5-17(12-23)22-9-6-16(13-24)7-10-22/h11,16-17,24H,4-10,12-13H2,1-3H3
• InChIKey: MFPAWMRQHTWIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8802645
• LogD (pH = 7.4): -1.1891167
• Log P: 0.17649396
• 摩尔折射率: 104.5056 cm^3
• 极化性: 39.46532 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.14
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3