1-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 606029
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(c2c(CNCc3c(cc4c(c3)CCC4)OC)cccn2)CC(O)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C22H29N3O2/c1-27-21-12-17-6-2-5-16(17)11-19(21)14-23-13-18-7-3-9-24-22(18)25-10-4-8-20(26)15-25/h3,7,9,11-12,20,23,26H,2,4-6,8,10,13-15H2,1H3
• InChIKey: RXYFULLUKKGABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: 1-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)-2-pyridinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9567423
• LogD (pH = 7.4): 2.7243881
• Log P: 3.3663735
• Molar Refractivity: 109.3517 cm^3
• Polarizability: 41.623333 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5