N-[2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide

• ChemBase ID: 565878
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)c2cnc(NCCNC(=O)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCNC(=O)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)11-18(26)17-5-4-10-24(13-17)20(27)16-6-7-19(23-12-16)22-9-8-21-15(3)25/h6-7,12,14,17H,4-5,8-11,13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: LWTGWXKRUNYJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC Traditional name: N-[2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• Synonyms: N-{2-[(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9877405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0080543
• LogD (pH = 7.4): 1.1315851
• Log P: 1.1334316
• Molar Refractivity: 106.2293 cm^3
• Polarizability: 39.759705 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.54
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8