(1S,4S)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 428216
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCNC(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H32N2O2/c1-14-18(2,3)15-5-8-19(14,13-15)17(23)20-9-4-10-21-11-6-16(22)7-12-21/h15-16,22H,1,4-13H2,2-3H3,(H,20,23)/t15-,19-/m0/s1
• InChIKey: ZCGWCNXPQWKEDQ-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: (1S,4S)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• Synonyms: (1S*,4S*)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.829679
• LogD (pH = 7.4): -0.11211962
• Log P: 1.1647321
• Molar Refractivity: 93.1698 cm^3
• Polarizability: 36.64965 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.18
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5