1-[6-methyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase ID: 565111
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1n[nH]c(c1)C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN(Cc1n[nH]c(c1)C)C)C
• InChI: InChI=1S/C22H29N5O/c1-15-6-7-21-17(9-15)11-18(12-26(3)13-19-10-16(2)24-25-19)22(23-21)27-8-4-5-20(28)14-27/h6-7,9-11,20,28H,4-5,8,12-14H2,1-3H3,(H,24,25)
• InChIKey: HFSWNBBCAZVBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[6-methyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• Synonyms: 1-[6-methyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.329318
• LogD (pH = 7.4): 3.3223417
• Log P: 3.3733728
• Molar Refractivity: 114.7363 cm^3
• Polarizability: 44.168125 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -1.97
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5