N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 455672
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: N1(c2ccc(NC(=O)C3CCCC3)cc2)CCC(CC1)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1)CCC1CCCCO1
• InChI: InChI=1S/C25H39N3O2/c1-27(16-15-24-8-4-5-19-30-24)22-13-17-28(18-14-22)23-11-9-21(10-12-23)26-25(29)20-6-2-3-7-20/h9-12,20,22,24H,2-8,13-19H2,1H3,(H,26,29)
• InChIKey: QWDLRURSFXIIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• Synonyms: N-[4-(4-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46924618
• LogD (pH = 7.4): 1.3355156
• Log P: 3.9378572
• Molar Refractivity: 125.123 cm^3
• Polarizability: 47.689987 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -5.64
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7