[3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 558740
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc2c1NCCC2)CC1CC1
• InChI: InChI=1S/C20H28N2O2/c23-14-20(12-15-7-8-15)9-3-11-22(13-20)19(24)17-6-1-4-16-5-2-10-21-18(16)17/h1,4,6,15,21,23H,2-3,5,7-14H2
• InChIKey: AXIZQVXVXIEBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0699625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9020562
• LogD (pH = 7.4): 2.9034548
• Log P: 2.9034727
• Molar Refractivity: 97.769 cm^3
• Polarizability: 36.59479 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.85
• LOG S: -4.03
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4