[(1-cyclopentylpiperidin-4-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 361926
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: c1(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C26H37N3O2/c1-30-25-9-10-26(31-2)23(16-25)20-28(19-22-6-5-13-27-17-22)18-21-11-14-29(15-12-21)24-7-3-4-8-24/h5-6,9-10,13,16-17,21,24H,3-4,7-8,11-12,14-15,18-20H2,1-2H3
• InChIKey: RKRUNBCBDAENCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-(2,5-dimethoxybenzyl)-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7662694
• LogD (pH = 7.4): 0.6985358
• Log P: 3.9482095
• Molar Refractivity: 126.6651 cm^3
• Polarizability: 49.60917 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -2.36
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7