3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 407699
• Molecular Formular: C28H39N5O2
• Molecular Mass: 477.64156
• Monoisotopic Mass: 477.31037551
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccncc2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C28H39N5O2/c34-28(33-16-14-31(15-17-33)26-4-2-1-3-5-26)7-6-25-23-30(22-24-8-11-29-12-9-24)13-10-27(25)32-18-20-35-21-19-32/h1-5,8-9,11-12,25,27H,6-7,10,13-23H2/t25-,27+/m0/s1
• InChIKey: GPLDYOVHFFDAST-AHKZPQOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 4-[(3S*,4R*)-3-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-(4-pyridinylmethyl)-4-piperidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7006531
• LogD (pH = 7.4): 0.60080546
• Log P: 1.9321443
• Molar Refractivity: 140.4174 cm^3
• Polarizability: 54.239864 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -1.37
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7