1-[1-(3-phenylpropyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 327015
• 分子式: C29H43N5O2
• 平均质量: 493.68402
• 单一同位素质量: 493.34167564
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C1CCN(CC1)C(C)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C1CCN(CC1)C(C)C)CCCc1ccccc1
• InChI: InChI=1S/C29H43N5O2/c1-22(2)31-16-10-24(11-17-31)33-20-14-27-26(21-33)28(29(36)32-18-12-25(35)13-19-32)30-34(27)15-6-9-23-7-4-3-5-8-23/h3-5,7-8,22,24-25,35H,6,9-21H2,1-2H3
• InChIKey: IIEWPOOJLWSVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(1-isopropylpiperidin-4-yl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(1-isopropyl-4-piperidinyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7570604
• LogD (pH = 7.4): 0.16380484
• Log P: 2.3334851
• 摩尔折射率: 157.6128 cm^3
• 极化性: 55.810204 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.01
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6