1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase ID: 334215
• Molecular Formular: C27H44N4O3
• Molecular Mass: 472.66326
• Monoisotopic Mass: 472.34134129
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)CC(C)C)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)CC(C)C
• InChI: InChI=1S/C27H44N4O3/c1-22(2)20-28-10-9-26(30-15-17-34-18-16-30)23(21-28)7-8-27(32)31-13-11-29(12-14-31)24-5-4-6-25(19-24)33-3/h4-6,19,22-23,26H,7-18,20-21H2,1-3H3/t23-,26+/m0/s1
• InChIKey: JWVVMNAHAKQMKB-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• Synonyms: 4-((3S*,4R*)-1-isobutyl-3-{3-[4-(3-methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-4-piperidinyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5689908
• LogD (pH = 7.4): 0.06146228
• Log P: 2.5119755
• Molar Refractivity: 138.1691 cm^3
• Polarizability: 53.585815 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -1.25
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 6