1-{[4-hydroxy-1-(1-phenylpiperidin-4-yl)azepan-4-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 370175
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: C(=O)(NCC1(CCN(C2CCN(CC2)c2ccccc2)CCC1)O)N(C)C
• Canonical SMILES: CN(C(=O)NCC1(O)CCCN(CC1)C1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H34N4O2/c1-23(2)20(26)22-17-21(27)11-6-13-24(16-12-21)19-9-14-25(15-10-19)18-7-4-3-5-8-18/h3-5,7-8,19,27H,6,9-17H2,1-2H3,(H,22,26)
• InChIKey: WNVWLGYBVKGZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-hydroxy-1-(1-phenylpiperidin-4-yl)azepan-4-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[4-hydroxy-1-(1-phenylpiperidin-4-yl)azepan-4-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-{[4-hydroxy-1-(1-phenyl-4-piperidinyl)-4-azepanyl]methyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.42954
• LogD (pH = 7.4): -1.2889446
• Log P: 1.0029562
• Molar Refractivity: 110.0599 cm^3
• Polarizability: 42.12476 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -3.36
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 4