3-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 533208
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)c(=O)n(ccc1)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H27N3O4/c1-19-4-2-3-16(17(19)23)18(24)21-11-14(9-15(12-21)13-22)10-20-5-7-25-8-6-20/h2-4,14-15,22H,5-13H2,1H3/t14-,15+/m1/s1
• InChIKey: YOIZRRDWQULNRB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-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): -3.0552366
• LogD (pH = 7.4): -1.5078028
• Log P: -1.2514954
• 摩尔折射率: 96.1782 cm^3
• 极化性: 36.50424 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -2.17
• LOG S: -1.21
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4