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

• ChemBase ID: 678505
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)CN2CCN(CC2)CC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H29N5O3/c1-2-22-9-11-23(12-10-22)14-18(26)24-8-6-15(17(25)13-24)21-19(27)16-5-3-4-7-20-16/h3-5,7,15,17,25H,2,6,8-14H2,1H3,(H,21,27)/t15-,17-/m1/s1
• InChIKey: NJKCSQTUGTVNGY-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4879782
• LogD (pH = 7.4): -1.7392671
• Log P: -1.1254281
• Molar Refractivity: 102.5513 cm^3
• Polarizability: 39.658855 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.13
• LOG S: -2.28
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5