8-[4-(piperidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 377672
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C20H27N3O2/c24-18-14-20(15-21-18)8-12-23(13-9-20)19(25)16-4-6-17(7-5-16)22-10-2-1-3-11-22/h4-7H,1-3,8-15H2,(H,21,24)
• InChIKey: QCZMGSJCRDUNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(piperidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(piperidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-piperidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.322597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4311038
• LogD (pH = 7.4): 1.4457568
• Log P: 1.4459468
• 摩尔折射率: 99.1648 cm^3
• 极化性: 37.263123 Å^3
• 极化表面积: 52.65 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: 1.13
• LOG S: -2.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2