1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 518388
• Molecular Formular: C19H32N2
• Molecular Mass: 288.47078
• Monoisotopic Mass: 288.25654903
• SMILES: N1(C(C2CCN(C[C@H]3[C@H]4C=C[C@@H](C3)C4)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H32N2/c1-15(21-8-2-3-9-21)17-6-10-20(11-7-17)14-19-13-16-4-5-18(19)12-16/h4-5,15-19H,2-3,6-14H2,1H3/t15?,16-,18+,19+/m1/s1
• InChIKey: ULCJTPCGKIPWRJ-ZXBAEOAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.038485
• LogD (pH = 7.4): -2.843632
• Log P: 2.918054
• Molar Refractivity: 91.7726 cm^3
• Polarizability: 35.6681 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.56
• LOG S: -3.34
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4