N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine

• ChemBase ID: 331909
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N3O3/c1-26-10-2-4-17-14-18(6-8-21(17)26)24(28)27-11-3-5-20(16-27)25-19-7-9-22-23(15-19)30-13-12-29-22/h6-9,14-15,20,25H,2-5,10-13,16H2,1H3
• InChIKey: QMDWPZARSYYJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9389803
• LogD (pH = 7.4): 3.1142004
• Log P: 3.1169353
• Molar Refractivity: 119.7204 cm^3
• Polarizability: 44.379986 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -5.57
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3