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

• ChemBase编号: 344801
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-19-14-26(10-8-18(19)24-21(28)16-7-4-9-22-11-16)13-17-12-23-25-20(17)15-5-2-1-3-6-15/h4,7,9,11-12,15,18-19,27H,1-3,5-6,8,10,13-14H2,(H,23,25)(H,24,28)/t18-,19-/m1/s1
• InChIKey: GEBXITWGBGFHTE-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.56746256
• LogD (pH = 7.4): 1.0791852
• Log P: 1.4399307
• 摩尔折射率: 108.5181 cm^3
• 极化性: 41.37682 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: 1.25
• LOG S: -3.06
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5