N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 863254
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c2c(cc1)cc(CN1C[C@H]([C@H](NC(=O)c3ncccc3)CC1)O)cc2)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H24N4O2/c1-24-10-7-16-12-15(5-6-19(16)24)13-25-11-8-17(20(26)14-25)23-21(27)18-4-2-3-9-22-18/h2-7,9-10,12,17,20,26H,8,11,13-14H2,1H3,(H,23,27)/t17-,20-/m1/s1
• InChIKey: XIZPYYIVGOYHJU-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(1-methylindol-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9932456
• LogD (pH = 7.4): 0.78017104
• Log P: 1.5991627
• 摩尔折射率: 104.6482 cm^3
• 极化性: 41.29403 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4