1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide

• ChemBase ID: 368667
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NC[C@H]2NCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C25H40N4O/c30-25(27-20-23-9-4-14-26-23)22-10-18-29(19-11-22)24-12-16-28(17-13-24)15-5-8-21-6-2-1-3-7-21/h1-3,6-7,22-24,26H,4-5,8-20H2,(H,27,30)/t23-/m0/s1
• InChIKey: DWEZXJACRCSKPP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide
• Synonyms: 1'-(3-phenylpropyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.975649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.460516
• LogD (pH = 7.4): -3.607551
• Log P: 2.265684
• Molar Refractivity: 124.4442 cm^3
• Polarizability: 48.86837 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.5
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8