[(1-cyclopentylpiperidin-4-yl)methyl][(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 458449
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3O/c1-29-25-10-8-21(9-11-25)18-27(20-23-5-4-14-26-17-23)19-22-12-15-28(16-13-22)24-6-2-3-7-24/h4-5,8-11,14,17,22,24H,2-3,6-7,12-13,15-16,18-20H2,1H3
• InChIKey: FOXOTKRAXYEVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-methoxybenzyl)-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2690854
• LogD (pH = 7.4): 0.21047509
• Log P: 4.1058807
• Molar Refractivity: 120.2019 cm^3
• Polarizability: 47.11586 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -2.83
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7