3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 748525
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)CCC(=O)NCC1CCCO1)C
• InChI: InChI=1S/C21H36N4O2/c1-16(2)12-18-13-19(24-23-18)15-25-9-7-17(8-10-25)5-6-21(26)22-14-20-4-3-11-27-20/h13,16-17,20H,3-12,14-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: YPUUIGJGJZVHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.33223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07450922
• LogD (pH = 7.4): 1.7911258
• Log P: 2.2955732
• 摩尔折射率: 109.1208 cm^3
• 极化性: 42.17233 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.72
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8