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

• ChemBase编号: 790493
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N1(CCC(CC1)CCC(=O)NCc1cnccc1)C(CCn1nccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C21H31N5O/c1-18(7-15-26-12-3-11-24-26)25-13-8-19(9-14-25)5-6-21(27)23-17-20-4-2-10-22-16-20/h2-4,10-12,16,18-19H,5-9,13-15,17H2,1H3,(H,23,27)
• InChIKey: QBBUGZYDAORZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.606275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.002596
• LogD (pH = 7.4): -0.98905057
• Log P: 1.5261
• 摩尔折射率: 118.9973 cm^3
• 极化性: 41.69507 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9