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

• ChemBase编号: 391958
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12ccn(c1cccc2CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-2-26-13-8-18-17(4-3-5-20(18)26)14-25-12-9-19(21(27)15-25)24-22(28)16-6-10-23-11-7-16/h3-8,10-11,13,19,21,27H,2,9,12,14-15H2,1H3,(H,24,28)/t19-,21-/m1/s1
• InChIKey: WFDDFQKQTBWBDF-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3354286
• LogD (pH = 7.4): 0.41257027
• Log P: 1.5701203
• 摩尔折射率: 109.7688 cm^3
• 极化性: 43.133186 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.88
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5