N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 764768
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc([nH]c2)C#N)CC1)O)c1cnccc1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H19N5O2/c18-7-14-6-12(8-20-14)10-22-5-3-15(16(23)11-22)21-17(24)13-2-1-4-19-9-13/h1-2,4,6,8-9,15-16,20,23H,3,5,10-11H2,(H,21,24)/t15-,16-/m1/s1
• InChIKey: KZRPRPQZQLDWLB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.32209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1726766
• LogD (pH = 7.4): -0.5647758
• Log P: -0.25314426
• 摩尔折射率: 89.3949 cm^3
• 极化性: 33.882347 Å^3
• 极化表面积: 105.04 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: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.75
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4