1-[2-(morpholin-4-yl)ethyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one

• ChemBase编号: 463433
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)CCC(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H33N3O3/c29-23-6-5-21(19-28(23)14-13-26-15-17-31-18-16-26)24(30)27-11-9-25(10-12-27)8-7-20-3-1-2-4-22(20)25/h1-4,7-8,21H,5-6,9-19H2
• InChIKey: ZINTUROXKJEBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one
• 别名: 1-[2-(4-morpholinyl)ethyl]-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36969554
• LogD (pH = 7.4): 1.2149034
• Log P: 1.2495512
• 摩尔折射率: 122.167 cm^3
• 极化性: 46.867195 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4