3-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 821425
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C20H33N3O4/c1-14(2)18-6-5-17(19(25)21-18)20(26)23-11-15(9-16(12-23)13-24)10-22(3)7-8-27-4/h5-6,14-16,24H,7-13H2,1-4H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: CXQHAEOVZINFLG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• 别名: 3-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-6-isopropylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.707562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5041876
• LogD (pH = 7.4): -2.0165572
• Log P: -0.3481388
• 摩尔折射率: 108.0652 cm^3
• 极化性: 40.896454 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -2.46
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 8