2-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetic acid

• ChemBase ID: 818093
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-18(25)14-22-10-6-17(7-11-22)23-9-3-4-15(13-23)19(26)21-12-16-5-1-2-8-20-16/h1-2,5,8,15,17H,3-4,6-7,9-14H2,(H,21,26)(H,24,25)
• InChIKey: HELYFRMOXNPYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetic acid
• Synonyms: (3-{[(pyridin-2-ylmethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7674854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9271193
• LogD (pH = 7.4): -3.2336795
• Log P: -2.838872
• Molar Refractivity: 98.4041 cm^3
• Polarizability: 38.538147 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -4.01
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6