1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}propan-2-yl)piperidine

• ChemBase编号: 779730
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c12C(C(N3CCCCC3)(C)C)NCCc2[nH]cn1
• Canonical SMILES: CC(C1NCCc2c1nc[nH]2)(N1CCCCC1)C
• InChI: InChI=1S/C14H24N4/c1-14(2,18-8-4-3-5-9-18)13-12-11(6-7-15-13)16-10-17-12/h10,13,15H,3-9H2,1-2H3,(H,16,17)
• InChIKey: RCWVWQUIYAILBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}propan-2-yl)piperidine
• IUPAC传统名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}propan-2-yl)piperidine
• 别名: 4-(1-methyl-1-piperidin-1-ylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.982529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.384463
• LogD (pH = 7.4): -0.5751462
• Log P: 1.0039033
• 摩尔折射率: 73.9995 cm^3
• 极化性: 28.917467 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 1.17
• LOG S: -1.01
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2