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

• ChemBase ID: 704537
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H29N3O2/c1-3-16-6-7-20-18(12-16)19(11-15(2)23-20)21(26)22-8-10-24-9-4-5-17(13-24)14-25/h6-7,11-12,17,25H,3-5,8-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: ICQAPAQQFIHCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52196187
• LogD (pH = 7.4): 1.2564402
• Log P: 2.1334386
• Molar Refractivity: 104.6507 cm^3
• Polarizability: 41.31009 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.56
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6