2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 861917
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(N2CC(c3n(ccn3)CCOC)CCC2)c(C(=O)N)cccn1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H23N5O2/c1-24-11-10-21-9-7-20-16(21)13-4-3-8-22(12-13)17-14(15(18)23)5-2-6-19-17/h2,5-7,9,13H,3-4,8,10-12H2,1H3,(H2,18,23)
• InChIKey: LZIZUYQEAQWWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.746942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15570432
• LogD (pH = 7.4): 0.8050051
• Log P: 0.91561997
• 摩尔折射率: 92.6995 cm^3
• 极化性: 34.375603 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.91
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6