7-methyl-2-[4-(piperidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 476614
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(N3CCCCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-22-12-5-10-21(20(22)26)11-15-24(16-21)19(25)17-6-8-18(9-7-17)23-13-3-2-4-14-23/h6-9H,2-5,10-16H2,1H3
• InChIKey: QCSIEJCIXFKWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.166747
• LogD (pH = 7.4): 2.1813676
• Log P: 2.1815572
• 摩尔折射率: 104.1133 cm^3
• 极化性: 39.103035 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.56
• LOG S: -4.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2