N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 838477
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H29N3O2/c1-14-4-5-19-18(12-14)20(15(2)16(3)23-19)21(26)22-8-11-24-9-6-17(13-25)7-10-24/h4-5,12,17,25H,6-11,13H2,1-3H3,(H,22,26)
• InChIKey: VBPPCQVSQJJIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-{2-[4-(hydroxymethyl)-1-piperidinyl]ethyl}-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.358192
• LogD (pH = 7.4): 1.420743
• Log P: 2.1607347
• Molar Refractivity: 105.1897 cm^3
• Polarizability: 41.231354 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5