N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 627151
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N5O3/c1-12-13(2)22-23-14(12)6-7-18(26)24-10-8-15(17(25)11-24)21-19(27)16-5-3-4-9-20-16/h3-5,9,15,17,25H,6-8,10-11H2,1-2H3,(H,21,27)(H,22,23)/t15-,17-/m1/s1
• InChIKey: IVTPTAWXBRKOPZ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.051119037
• LogD (pH = 7.4): -0.05086631
• Log P: -0.05086299
• Molar Refractivity: 101.101 cm^3
• Polarizability: 38.078247 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -3.16
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 5