1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 653435
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(Oc2ncccn2)CC1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H22N4O/c1-22-10-5-16-4-3-15(13-18(16)22)14-23-11-6-17(7-12-23)24-19-20-8-2-9-21-19/h2-5,8-10,13,17H,6-7,11-12,14H2,1H3
• InChIKey: XZJBYDPNKHOZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}indole
• Synonyms: 1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06784053
• LogD (pH = 7.4): 1.7042357
• Log P: 2.6445675
• Molar Refractivity: 95.1784 cm^3
• Polarizability: 37.651264 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -2.74
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4