1-(4-chlorophenyl)-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 395320
• Molecular Formular: C20H29ClN2OS
• Molecular Mass: 380.97506
• Monoisotopic Mass: 380.16891224
• SMILES: C1(CC1)(C(=O)NCC1CN(CCCSC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2OS/c1-25-13-3-12-23-11-2-4-16(15-23)14-22-19(24)20(9-10-20)17-5-7-18(21)8-6-17/h5-8,16H,2-4,9-15H2,1H3,(H,22,24)
• InChIKey: QOUOAKQGLXZCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[3-(methylthio)propyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44820067
• LogD (pH = 7.4): 1.8115991
• Log P: 3.804247
• Molar Refractivity: 108.1702 cm^3
• Polarizability: 42.30469 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.55
• LOG S: -5.1
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7