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

• ChemBase编号: 584352
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C21H23FN4O2/c1-25-17(11-15-10-16(22)2-3-19(15)25)12-26-9-6-18(20(27)13-26)24-21(28)14-4-7-23-8-5-14/h2-5,7-8,10-11,18,20,27H,6,9,12-13H2,1H3,(H,24,28)/t18-,20-/m1/s1
• InChIKey: UBJFRQULPNNNMM-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8974694
• LogD (pH = 7.4): 0.80749243
• Log P: 1.2760154
• 摩尔折射率: 105.1141 cm^3
• 极化性: 40.935368 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: 0.69
• LOG S: -2.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4