2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 761007
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29N3O/c1-15(2)21-13-9-16(10-14-21)19(23)22-12-6-4-8-18(22)17-7-3-5-11-20-17/h3,5,7,11,15-16,18H,4,6,8-10,12-14H2,1-2H3
• InChIKey: AZYDTPQFIKOVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidine-4-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-{1-[(1-isopropyl-4-piperidinyl)carbonyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0219021
• LogD (pH = 7.4): 0.40110037
• Log P: 2.3276677
• Molar Refractivity: 92.9738 cm^3
• Polarizability: 36.490707 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -2.15
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3