4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 335707
• Molecular Formular: C22H30ClN3O2
• Molecular Mass: 403.9455
• Monoisotopic Mass: 403.2026549
• SMILES: c1(n(cc(c1)Cl)C)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(cn1C)Cl)C
• InChI: InChI=1S/C22H30ClN3O2/c1-24-16-19(23)13-21(24)22(27)25(2)14-18-5-4-11-26(15-18)12-10-17-6-8-20(28-3)9-7-17/h6-9,13,16,18H,4-5,10-12,14-15H2,1-3H3
• InChIKey: NAEAKXXMQKOGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• Synonyms: 4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.917953 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21255799
• LogD (pH = 7.4): 1.7279384
• Log P: 3.483271
• Molar Refractivity: 115.2687 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.32