2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 822164
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]cc(c(=O)c1)OC)CC1CC1
• InChI: InChI=1S/C17H24N2O4/c1-23-15-9-18-13(7-14(15)21)16(22)19-6-2-5-17(10-19,11-20)8-12-3-4-12/h7,9,12,20H,2-6,8,10-11H2,1H3,(H,18,21)
• InChIKey: VOCSGOBBLROTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-5-methoxy-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.247705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43271473
• LogD (pH = 7.4): 0.42696014
• Log P: 0.4327899
• 摩尔折射率: 87.9907 cm^3
• 极化性: 33.140987 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.29
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5