(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 439372
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H35N5O/c31-24-20-30(22-9-12-27(13-10-22)18-21-6-2-1-3-7-21)19-23(24)28-14-16-29(17-15-28)25-8-4-5-11-26-25/h1-8,11,22-24,31H,9-10,12-20H2/t23-,24-/m0/s1
• InChIKey: AAXCCHVPIXYONL-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(1-benzyl-4-piperidinyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.23044
• LogD (pH = 7.4): -0.09916822
• Log P: 2.3330252
• Molar Refractivity: 126.4398 cm^3
• Polarizability: 48.974483 Å^3
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.38
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 5