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

• ChemBase ID: 530840
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(cn1C)C#N)C
• InChI: InChI=1S/C23H30N4O2/c1-25-16-19(14-24)13-21(25)23(28)26(2)15-18-7-6-11-27(17-18)12-10-20-8-4-5-9-22(20)29-3/h4-5,8-9,13,16,18H,6-7,10-12,15,17H2,1-3H3
• InChIKey: YSCOQYWYVUNQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44241345
• LogD (pH = 7.4): 1.1713789
• Log P: 2.7353225
• Molar Refractivity: 116.1855 cm^3
• Polarizability: 43.87345 Å^3
• Polar Surface Area: 61.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -3.51
• Polar Surface Area: 61.5 Å^2
• Rotatable Bonds: 7