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

• ChemBase编号: 606924
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H29N3O2/c25-19-13-21(15-23-19)7-10-24(11-8-21)20(26)18-5-3-16(4-6-18)12-17-2-1-9-22-14-17/h3-6,17,22H,1-2,7-15H2,(H,23,25)
• InChIKey: OYLLYMJDDRAIPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1117907
• LogD (pH = 7.4): -1.5462905
• Log P: 1.1151241
• 摩尔折射率: 102.5392 cm^3
• 极化性: 39.4117 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3