N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 334688
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1=CCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H27N3O2/c24-19-10-9-17(14-23(19)15-18-8-4-5-12-21-18)20(25)22-13-11-16-6-2-1-3-7-16/h4-6,8,12,17H,1-3,7,9-11,13-15H2,(H,22,25)
• InChIKey: ULNFHUGXBVFCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.617496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5299258
• LogD (pH = 7.4): 1.5473846
• Log P: 1.5476122
• 摩尔折射率: 97.7669 cm^3
• 极化性: 37.767654 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6