N-[(3R,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 596427
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H19N5O3/c1-26-18-12(10-19)15(5-8-21-18)23-9-6-13(16(24)11-23)22-17(25)14-4-2-3-7-20-14/h2-5,7-8,13,16,24H,6,9,11H2,1H3,(H,22,25)/t13-,16-/m1/s1
• InChIKey: LZHZWYCDTKRMQE-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(3-cyano-2-methoxypyridin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067845
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5166026
• LogD (pH = 7.4): 0.5185567
• Log P: 0.51858175
• 摩尔折射率: 94.8923 cm^3
• 极化性: 35.608776 Å^3
• 极化表面积: 111.37 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.39
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4