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

• ChemBase编号: 697216
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)cn(c(=O)cc1)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C18H29N3O4/c1-19(6-7-25-3)9-14-8-15(13-22)11-21(10-14)18(24)16-4-5-17(23)20(2)12-16/h4-5,12,14-15,22H,6-11,13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: GGKGVWKNOXMXBC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-piperidinyl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.522513
• LogD (pH = 7.4): -3.0350668
• Log P: -1.2321596
• 摩尔折射率: 98.0721 cm^3
• 极化性: 37.223545 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.6
• LOG S: -0.85
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7