3-({[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 719058
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1(Cc2c(CC1)cccc2)C(CNCC1(O)CNCCC1)(C)C
• Canonical SMILES: OC1(CNCC(N2CCc3c(C2)cccc3)(C)C)CCCNC1
• InChI: InChI=1S/C19H31N3O/c1-18(2,13-21-15-19(23)9-5-10-20-14-19)22-11-8-16-6-3-4-7-17(16)12-22/h3-4,6-7,20-21,23H,5,8-15H2,1-2H3
• InChIKey: LOCXKFXCXPOUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0596485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.717866
• LogD (pH = 7.4): -1.8947579
• Log P: 1.6221071
• Molar Refractivity: 95.8092 cm^3
• Polarizability: 37.954636 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -2.1
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5