(2R)-2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide

• ChemBase ID: 507952
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)[C@H](N)C
• Canonical SMILES: C[C@H](C(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C)N
• InChI: InChI=1S/C23H38N4O/c1-18(24)23(28)27(12-6-11-25(2)3)17-19-9-13-26(14-10-19)22-15-20-7-4-5-8-21(20)16-22/h4-5,7-8,18-19,22H,6,9-17,24H2,1-3H3/t18-/m1/s1
• InChIKey: OPAOQAZRMXDYSU-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide
• IUPAC Traditional name: (2R)-2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide
• Synonyms: N~1~-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N~1~-[3-(dimethylamino)propyl]-D-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -7.6245317
• LogD (pH = 7.4): -3.2974367
• Log P: 1.7404993
• Molar Refractivity: 117.6139 cm^3
• Polarizability: 45.83152 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -4.04
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 8