7-(2-hydroxyethyl)-2-(1-phenylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 315556
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c25-16-15-23-11-4-9-21(20(23)26)10-14-24(17-21)19-7-12-22(13-8-19)18-5-2-1-3-6-18/h1-3,5-6,19,25H,4,7-17H2
• InChIKey: IBNAZYFYSRBCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-phenylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1-phenylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(1-phenyl-4-piperidinyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1217196
• LogD (pH = 7.4): -1.497108
• Log P: 1.3699028
• 摩尔折射率: 104.8429 cm^3
• 极化性: 40.26016 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4