1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase ID: 363967
• Molecular Formular: C30H35ClN4O3
• Molecular Mass: 535.0769
• Monoisotopic Mass: 534.23976868
• SMILES: N1(C(=O)c2ccncc2)CC(COc2c(ccc(c2)CN2CCN(c3c(Cl)cccc3)CC2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OCC1CCCN(C1)C(=O)c1ccncc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C30H35ClN4O3/c1-37-28-9-8-23(20-33-15-17-34(18-16-33)27-7-3-2-6-26(27)31)19-29(28)38-22-24-5-4-14-35(21-24)30(36)25-10-12-32-13-11-25/h2-3,6-13,19,24H,4-5,14-18,20-22H2,1H3
• InChIKey: UXTCYRNTQQOLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-chlorophenyl)-4-{3-[(1-isonicotinoyl-3-piperidinyl)methoxy]-4-methoxybenzyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.091921
• LogD (pH = 7.4): 4.252268
• Log P: 4.3339443
• Molar Refractivity: 151.8356 cm^3
• Polarizability: 57.977665 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.59
• LOG S: -5.62
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 7