N-[(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 794363
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1([nH]nc(c1)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)C(C)(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,3)17-9-14(22-23-17)11-24-8-6-15(16(25)12-24)21-18(26)13-5-4-7-20-10-13/h4-5,7,9-10,15-16,25H,6,8,11-12H2,1-3H3,(H,21,26)(H,22,23)/t15-,16-/m1/s1
• InChIKey: PJYOXRZAIFNOET-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.515213
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.23520494
• LogD (pH = 7.4): 0.69785744
• Log P: 0.7415876
• 摩尔折射率: 100.7456 cm^3
• 极化性: 38.42511 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.17
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5