1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(propan-2-yl)urea

• ChemBase ID: 685192
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)21-19(24)20-11-15-6-5-9-23(12-15)13-17-10-16-7-3-4-8-18(16)22-17/h3-4,7-8,10,14-15,22H,5-6,9,11-13H2,1-2H3,(H2,20,21,24)
• InChIKey: VRTITMXYNMDGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-isopropylurea
• Synonyms: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24159
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.75077355
• LogD (pH = 7.4): 0.99952275
• Log P: 2.129101
• Molar Refractivity: 97.8503 cm^3
• Polarizability: 38.95452 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.05
• LOG S: -3.35
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5