5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 595173
• Molecular Formular: C22H29ClN2O2S
• Molecular Mass: 420.99586
• Monoisotopic Mass: 420.16382686
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)sc(cc1)Cl
• Canonical SMILES: CCN(C(=O)c1ccc(s1)Cl)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H29ClN2O2S/c1-3-25(22(26)20-9-10-21(23)28-20)16-18-7-5-12-24(15-18)13-11-17-6-4-8-19(14-17)27-2/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: YBEZNYVKMCJAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: 5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5949776
• LogD (pH = 7.4): 3.2628624
• Log P: 4.695395
• Molar Refractivity: 116.5341 cm^3
• Polarizability: 45.008602 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -4.32
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6