3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 785469
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C21H30N2O4/c1-17-4-2-5-18(14-17)15-23-9-3-6-20(25,19(23)24)16-22-10-7-21(8-11-22)26-12-13-27-21/h2,4-5,14,25H,3,6-13,15-16H2,1H3
• InChIKey: WCYRYMIOGIEWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.035002
• LogD (pH = 7.4): 0.50792456
• Log P: 2.213857
• 摩尔折射率: 102.7832 cm^3
• 极化性: 40.434204 Å^3
• 极化表面积: 62.24 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: 1.77
• LOG S: -2.86
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4