N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 337093
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H39N3O2/c31-26(28-25-15-16-29(21-25)20-24-9-5-2-6-10-24)12-11-22-13-17-30(18-14-22)27(32)19-23-7-3-1-4-8-23/h2,5-7,9-10,22,25H,1,3-4,8,11-21H2,(H,28,31)
• InChIKey: VWDOOVSBGKJVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4262372
• LogD (pH = 7.4): 2.1988645
• Log P: 3.1279218
• Molar Refractivity: 130.3618 cm^3
• Polarizability: 50.523384 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -5.05
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8