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

• ChemBase编号: 508778
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C21H30N2O5/c1-26-18-5-2-4-17(14-18)15-23-9-3-6-20(25,19(23)24)16-22-10-7-21(8-11-22)27-12-13-28-21/h2,4-5,14,25H,3,6-13,15-16H2,1H3
• InChIKey: FZUMHXJANISBKO-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-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7013812
• LogD (pH = 7.4): -0.15292133
• Log P: 1.5427642
• 摩尔折射率: 104.2052 cm^3
• 极化性: 41.205025 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.18
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4