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

• ChemBase ID: 584336
• Molecular Formular: C27H30N4O
• Molecular Mass: 426.5533
• Monoisotopic Mass: 426.2419616
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C27H30N4O/c32-27(29-19-20-4-3-13-28-18-20)21-7-9-26(10-8-21)31-14-11-24(12-15-31)30-25-16-22-5-1-2-6-23(22)17-25/h1-10,13,18,24-25,30H,11-12,14-17,19H2,(H,29,32)
• InChIKey: NEHIZILROGCNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12099885
• LogD (pH = 7.4): 0.7964132
• Log P: 3.4189548
• Molar Refractivity: 129.4212 cm^3
• Polarizability: 49.09134 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -6.15
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6