7-methyl-3-[4-(piperidin-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 436449
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1ccc(N3CCCCC3)cc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-24-13-5-12-23-21(28)22(24)10-16-26(17-11-22)20(27)18-6-8-19(9-7-18)25-14-3-2-4-15-25/h6-9H,2-5,10-17H2,1H3,(H,23,28)
• InChIKey: NDMPOSFUJHILLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[4-(piperidin-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[4-(piperidin-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(4-piperidin-1-ylbenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.116328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9925913
• LogD (pH = 7.4): 0.7440303
• Log P: 1.267753
• 摩尔折射率: 112.6912 cm^3
• 极化性: 42.471252 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.84
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2