N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 839068
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CCCCC1)c1ccc(CNC(=O)C2NCC3(C2)CCNCC3)cc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c27-20(19-14-22(16-25-19)8-10-23-11-9-22)24-15-17-4-6-18(7-5-17)21(28)26-12-2-1-3-13-26/h4-7,19,23,25H,1-3,8-16H2,(H,24,27)
• InChIKey: CBRRENZIBBIODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[4-(1-piperidinylcarbonyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.248854
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.6452947
• LogD (pH = 7.4): -4.3554144
• Log P: 0.79545313
• 摩尔折射率: 110.5095 cm^3
• 极化性: 42.85371 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.3
• LOG S: -3.06
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4