N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 599188
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: [C@@H]1(NC(=O)c2cc(CC3CCNCC3)ccc2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C22H27N3O/c23-21-19-7-2-1-5-17(19)14-20(21)25-22(26)18-6-3-4-16(13-18)12-15-8-10-24-11-9-15/h1-7,13,15,20-21,24H,8-12,14,23H2,(H,25,26)/t20-,21-/m0/s1
• InChIKey: ZKVXLFNMUHHWBS-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113033
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.364132
• LogD (pH = 7.4): -1.4245707
• Log P: 2.6841078
• Molar Refractivity: 105.2675 cm^3
• Polarizability: 40.864174 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.63
• LOG S: -3.99
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4