1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 621083
• 分子式: C27H28N6
• 平均质量: 436.55142
• 单一同位素质量: 436.23754493
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2c(nn(c2)C)C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)n1c2ncccc2nc1c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H28N6/c1-19-21(17-31(2)30-19)18-32-15-12-22(13-16-32)33-26(29-25-11-6-14-28-27(25)33)24-10-5-8-20-7-3-4-9-23(20)24/h3-11,14,17,22H,12-13,15-16,18H2,1-2H3
• InChIKey: ONDIHWNHKRHAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[2-(naphthalen-1-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(1-naphthyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9417791
• LogD (pH = 7.4): 2.65131
• Log P: 3.9577262
• 摩尔折射率: 152.7713 cm^3
• 极化性: 52.655895 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.75
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4