1-[(3S)-piperidin-3-yl]-3-(propan-2-yl)urea hydrochloride

• ChemBase ID: 90827
• Molecular Formular: C9H20ClN3O
• Molecular Mass: 221.7276
• Monoisotopic Mass: 221.12948996
• SMILES: N1C[C@@H](NC(=O)NC(C)C)CCC1.Cl
• Canonical SMILES: CC(NC(=O)N[C@H]1CCCNC1)C.Cl
• InChI: InChI=1S/C9H19N3O.ClH/c1-7(2)11-9(13)12-8-4-3-5-10-6-8;/h7-8,10H,3-6H2,1-2H3,(H2,11,12,13);1H/t8-;/m0./s1
• InChIKey: BDNYKFYNRZJUGA-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-piperidin-3-yl]-3-(propan-2-yl)urea hydrochloride
• IUPAC Traditional name: 3-isopropyl-1-[(3S)-piperidin-3-yl]urea hydrochloride
• Synonyms: 1-[(3S)-Piperidin-3-yl]-3-(prop-2-yl)urea hydrochloride; (3S)-3-{[(Prop-2-yl)carbamoyl]amino}piperidine hydrochloride; 1-Isopropyl-3-[(3S)-piperidin-3-yl]urea hydrochloride

Database IDs

• PubChem SID: 162104853
• PubChem CID: 53256927

CALCULATED PROPERTIES

• Acid pKa: 15.43913
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.2174015
• LogD (pH = 7.4): -2.1360178
• Log P: -0.04193763
• Molar Refractivity: 52.039 cm^3
• Polarizability: 20.4521 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant