{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 399619
• Molecular Formular: C24H36N4O
• Molecular Mass: 396.56884
• Monoisotopic Mass: 396.28891179
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CCCn2nccc2)CCOC)CCC1
• Canonical SMILES: COCCN(CC1CCCN(C1)C1Cc2c(C1)cccc2)CCCn1cccn1
• InChI: InChI=1S/C24H36N4O/c1-29-16-15-26(11-6-14-28-13-5-10-25-28)19-21-7-4-12-27(20-21)24-17-22-8-2-3-9-23(22)18-24/h2-3,5,8-10,13,21,24H,4,6-7,11-12,14-20H2,1H3
• InChIKey: VXYLPTATPZOSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(1H-pyrazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9883387
• LogD (pH = 7.4): -0.6184329
• Log P: 3.0744882
• Molar Refractivity: 131.4071 cm^3
• Polarizability: 46.42245 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -3.14
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9