N-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 719374
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc[nH]c2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H23N5O2/c24-17-5-4-14(18(25)21-9-6-16-11-19-13-22-16)12-23(17)10-7-15-3-1-2-8-20-15/h1-3,8,11,13-14H,4-7,9-10,12H2,(H,19,22)(H,21,25)
• InChIKey: KDMSMTRPZDMSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.09905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1992791
• LogD (pH = 7.4): -0.41881743
• Log P: -0.3662061
• 摩尔折射率: 92.9379 cm^3
• 极化性: 35.95753 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -0.9
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7