1-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 777661
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: N1(C2CCN(CC2)C(CCn2nccc2)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(CCn1cccn1)C)NCc1cccnc1
• InChI: InChI=1S/C24H36N6O/c1-20(5-17-30-12-3-11-27-30)28-15-8-23(9-16-28)29-13-6-22(7-14-29)24(31)26-19-21-4-2-10-25-18-21/h2-4,10-12,18,20,22-23H,5-9,13-17,19H2,1H3,(H,26,31)
• InChIKey: VQZKPXXBRRZEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6886587
• LogD (pH = 7.4): -2.0858917
• Log P: 0.9197361
• 摩尔折射率: 135.2723 cm^3
• 极化性: 48.019 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.84
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8