3-[(3S)-1-benzylpiperidin-3-yl]-1-(6-methoxypyridin-3-yl)urea

• ChemBase ID: 696661
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(N[C@@H]1CN(Cc2ccccc2)CCC1)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-25-18-10-9-16(12-20-18)21-19(24)22-17-8-5-11-23(14-17)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H2,21,22,24)/t17-/m0/s1
• InChIKey: HQLRWQYTQANKLV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-1-benzylpiperidin-3-yl]-1-(6-methoxypyridin-3-yl)urea
• IUPAC Traditional name: 3-[(3S)-1-benzylpiperidin-3-yl]-1-(6-methoxypyridin-3-yl)urea
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-N'-(6-methoxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.064561196
• LogD (pH = 7.4): 1.7089894
• Log P: 2.5288827
• Molar Refractivity: 98.9571 cm^3
• Polarizability: 37.563324 Å^3
• Polar Surface Area: 66.49 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: 2.6
• LOG S: -3.9
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5