N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide

• ChemBase ID: 575994
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)CCC1N(C)CCCC1
• Canonical SMILES: CN(C(=O)CCC1CCCCN1C)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C22H35N3O/c1-23-14-6-5-11-21(23)12-13-22(26)24(2)17-19-9-3-4-10-20(19)18-25-15-7-8-16-25/h3-4,9-10,21H,5-8,11-18H2,1-2H3
• InChIKey: SPIBABIHCCHXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• Synonyms: N-methyl-3-(1-methyl-2-piperidinyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7564995
• LogD (pH = 7.4): -0.81410885
• Log P: 2.8160367
• Molar Refractivity: 109.6512 cm^3
• Polarizability: 42.61579 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.97
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7