1-(furan-2-ylmethyl)-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidine

• ChemBase编号: 428780
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c12c([nH]nc2)CCN(C1)CC1CCN(Cc2occc2)CC1
• Canonical SMILES: c1coc(c1)CN1CCC(CC1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H24N4O/c1-2-16(22-9-1)13-20-6-3-14(4-7-20)11-21-8-5-17-15(12-21)10-18-19-17/h1-2,9-10,14H,3-8,11-13H2,(H,18,19)
• InChIKey: VEDIHDGKOBKOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidine
• 别名: 5-{[1-(2-furylmethyl)-4-piperidinyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.032058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.60581
• LogD (pH = 7.4): -1.1423594
• Log P: 1.2221414
• 摩尔折射率: 88.8582 cm^3
• 极化性: 33.518707 Å^3
• 极化表面积: 48.3 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: 1.55
• LOG S: -1.71
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4