2-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}pyridine

• ChemBase编号: 775692
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H27N5O/c1-23-14-10-22-19(23)16-7-12-24(13-8-16)20(26)17-5-4-11-25(15-17)18-6-2-3-9-21-18/h2-3,6,9-10,14,16-17H,4-5,7-8,11-13,15H2,1H3
• InChIKey: MMMZCWOZKCUDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}pyridine
• 别名: 2-(3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24986383
• LogD (pH = 7.4): 1.7491584
• Log P: 1.8254753
• 摩尔折射率: 102.5751 cm^3
• 极化性: 38.746838 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3