N-(1-benzylpyrrolidin-3-yl)-3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 337015
• Molecular Formular: C24H32ClN3OS
• Molecular Mass: 446.04838
• Monoisotopic Mass: 445.19546134
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1)Cl
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C24H32ClN3OS/c25-23-8-7-22(30-23)18-27-13-10-19(11-14-27)6-9-24(29)26-21-12-15-28(17-21)16-20-4-2-1-3-5-20/h1-5,7-8,19,21H,6,9-18H2,(H,26,29)
• InChIKey: HQFLGVKXRRAHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.713441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8773469
• LogD (pH = 7.4): 2.6685224
• Log P: 4.411898
• Molar Refractivity: 124.9305 cm^3
• Polarizability: 49.074944 Å^3
• Polar Surface Area: 35.58 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: 4.68
• LOG S: -4.65
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8