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

• ChemBase编号: 518569
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C22H32N2O4/c25-20-21(26,18-23-14-10-22(11-15-23)27-16-17-28-22)9-5-13-24(20)12-4-8-19-6-2-1-3-7-19/h1-3,6-7,26H,4-5,8-18H2
• InChIKey: PSDJCDAIQJEINY-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-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-hydroxy-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8072291
• LogD (pH = 7.4): 0.7449669
• Log P: 2.4336653
• 摩尔折射率: 107.098 cm^3
• 极化性: 42.351448 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6