[(4S)-4-amino-5-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-oxopentyl]urea

• ChemBase ID: 629428
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: N1(C(=O)[C@@H](N)CCCNC(=O)N)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCC(CC1)Sc1cccc(c1)C)N
• InChI: InChI=1S/C18H28N4O2S/c1-13-4-2-5-15(12-13)25-14-7-10-22(11-8-14)17(23)16(19)6-3-9-21-18(20)24/h2,4-5,12,14,16H,3,6-11,19H2,1H3,(H3,20,21,24)/t16-/m0/s1
• InChIKey: ALPDMARIOQIGBV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S)-4-amino-5-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-oxopentyl]urea
• IUPAC Traditional name: (4S)-4-amino-5-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-oxopentylurea
• Synonyms: N-((4S)-4-amino-5-{4-[(3-methylphenyl)thio]-1-piperidinyl}-5-oxopentyl)urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332908
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7728472
• LogD (pH = 7.4): -0.088661306
• Log P: 0.714495
• Molar Refractivity: 102.3641 cm^3
• Polarizability: 39.747803 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 7