3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 432028
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1([nH]nc(c1)CN1CCC(CCC(=O)NCc2cnccc2)CC1)C(C)(C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H33N5O/c1-22(2,3)20-13-19(25-26-20)16-27-11-8-17(9-12-27)6-7-21(28)24-15-18-5-4-10-23-14-18/h4-5,10,13-14,17H,6-9,11-12,15-16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: ULMBSBNRQQGAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.896101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25219816
• LogD (pH = 7.4): 1.9921888
• Log P: 2.3951707
• 摩尔折射率: 113.0419 cm^3
• 极化性: 43.534874 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8