5-chloro-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 505367
• Molecular Formular: C19H23ClN2OS
• Molecular Mass: 362.91672
• Monoisotopic Mass: 362.12196205
• SMILES: c1(sc(cc1)Cl)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Clc1ccc(s1)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H23ClN2OS/c20-18-11-10-17(24-18)19(23)21-16-9-5-13-22(14-16)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H,21,23)
• InChIKey: HYDUXWBKHPYSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-2-carboxamide
• Synonyms: 5-chloro-N-[1-(3-phenylpropyl)-3-piperidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1871088
• LogD (pH = 7.4): 3.9532385
• Log P: 4.672396
• Molar Refractivity: 100.0866 cm^3
• Polarizability: 38.80448 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.85
• LOG S: -4.95
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6