3-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)propanamide

• ChemBase ID: 852835
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: C1(C(=O)N(CCC(=O)N)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: NC(=O)CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H36N4O2/c1-26(12-10-23(25)29)24(30)20-7-4-11-28(17-20)21-8-13-27(14-9-21)22-15-18-5-2-3-6-19(18)16-22/h2-3,5-6,20-22H,4,7-17H2,1H3,(H2,25,29)
• InChIKey: PZTBPAKTZKPNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)propanamide
• IUPAC Traditional name: 3-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-1'-(2,3-dihydro-1H-inden-2-yl)-N-methyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.276894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5191255
• LogD (pH = 7.4): -2.0927413
• Log P: 1.1072465
• Molar Refractivity: 120.2363 cm^3
• Polarizability: 46.6043 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.59
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 6