N-(2-chlorophenyl)-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propanamide

• ChemBase ID: 725169
• Molecular Formular: C20H30ClN3O
• Molecular Mass: 363.9247
• Monoisotopic Mass: 363.20774028
• SMILES: N1(C(C2CCN(CCC(=O)Nc3c(Cl)cccc3)CC2)C)CCCC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C20H30ClN3O/c1-16(24-11-4-5-12-24)17-8-13-23(14-9-17)15-10-20(25)22-19-7-3-2-6-18(19)21/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,22,25)
• InChIKey: BKFVRRCEAIINOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propanamide
• Synonyms: N-(2-chlorophenyl)-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6966505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3201447
• LogD (pH = 7.4): -1.2754772
• Log P: 3.1522338
• Molar Refractivity: 106.0831 cm^3
• Polarizability: 40.777843 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.52
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6