N-{3-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]phenyl}-4-phenylbutanamide

• ChemBase ID: 626296
• Molecular Formular: C30H44N4O2
• Molecular Mass: 492.69596
• Monoisotopic Mass: 492.34642667
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N(CC2CN(CC2)CCOC)C)CC1
• Canonical SMILES: COCCN1CCC(C1)CN(C1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C30H44N4O2/c1-32(23-26-14-17-33(24-26)20-21-36-2)28-15-18-34(19-16-28)29-12-7-11-27(22-29)31-30(35)13-6-10-25-8-4-3-5-9-25/h3-5,7-9,11-12,22,26,28H,6,10,13-21,23-24H2,1-2H3,(H,31,35)
• InChIKey: PSGOBEGPUBIASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]phenyl}-4-phenylbutanamide
• IUPAC Traditional name: N-{3-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]phenyl}-4-phenylbutanamide
• Synonyms: N-(3-{4-[{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}(methyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4999272
• LogD (pH = 7.4): 0.6677126
• Log P: 4.106703
• Molar Refractivity: 151.3374 cm^3
• Polarizability: 57.71882 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -5.29
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 11