N-[4-(piperidine-1-carbonyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 769114
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Nc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c25-19(23-12-4-1-5-13-23)17-6-8-18(9-7-17)22-20(26)24-14-15-27-21(16-24)10-2-3-11-21/h6-9H,1-5,10-16H2,(H,22,26)
• InChIKey: AJTQKBKJZHUGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(piperidine-1-carbonyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-[4-(piperidine-1-carbonyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-[4-(piperidin-1-ylcarbonyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5330913
• LogD (pH = 7.4): 2.5330899
• Log P: 2.5330915
• 摩尔折射率: 105.7822 cm^3
• 极化性: 39.791626 Å^3
• 极化表面积: 61.88 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: 1.53
• LOG S: -3.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2