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

• ChemBase编号: 856842
• 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)c1ncccc1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H19N5O2/c18-8-13-7-12(9-20-13)10-22-6-4-14(16(23)11-22)21-17(24)15-3-1-2-5-19-15/h1-3,5,7,9,14,16,20,23H,4,6,10-11H2,(H,21,24)/t14-,16-/m1/s1
• InChIKey: JTKNUCDPKRLRLS-GDBMZVCRSA-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-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424554
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7628245
• LogD (pH = 7.4): -0.16861647
• Log P: 0.13270606
• 摩尔折射率: 89.0229 cm^3
• 极化性: 33.887188 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: -0.68
• LOG S: -2.57
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4