1-methyl-4-[(6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine

• ChemBase ID: 691142
• Molecular Formular: C23H32N4
• Molecular Mass: 364.52698
• Monoisotopic Mass: 364.26269704
• SMILES: N1(C(c2ccc(c3ncc(CN4CCN(CC4)C)cc3)cc2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C23H32N4/c1-19(27-11-3-4-12-27)21-6-8-22(9-7-21)23-10-5-20(17-24-23)18-26-15-13-25(2)14-16-26/h5-10,17,19H,3-4,11-16,18H2,1-2H3
• InChIKey: YTPGWTJYSWUKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[(6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine
• Synonyms: 1-methyl-4-({6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7716095
• LogD (pH = 7.4): 0.05519319
• Log P: 3.3409348
• Molar Refractivity: 113.7606 cm^3
• Polarizability: 45.72066 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -2.26
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5