3-[(4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 663467
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(Cc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H27N5/c1-2-6-19(7-3-1)23-21-17-28(14-10-22(21)25-26-23)20-8-12-27(13-9-20)16-18-5-4-11-24-15-18/h1-7,11,15,20H,8-10,12-14,16-17H2,(H,25,26)
• InChIKey: SLYRGKHGDXBOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-phenyl-5-[1-(3-pyridinylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0672185
• LogD (pH = 7.4): 1.2790558
• Log P: 2.5166972
• 摩尔折射率: 114.2566 cm^3
• 极化性: 44.93539 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.38
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4