1'-[3-(piperidin-3-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 609403
• 分子式: C25H30N2O
• 平均质量: 374.5185
• 单一同位素质量: 374.23581359
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C25H30N2O/c28-24(21-7-3-6-20(17-21)22-8-4-14-26-18-22)27-15-12-25(13-16-27)11-10-19-5-1-2-9-23(19)25/h1-3,5-7,9,17,22,26H,4,8,10-16,18H2
• InChIKey: JCWOGWGVNYEARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(piperidin-3-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(piperidin-3-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-(3-piperidin-3-ylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8591214
• LogD (pH = 7.4): 1.6024181
• Log P: 4.0751886
• 摩尔折射率: 114.7735 cm^3
• 极化性: 44.064114 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.34
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2