methyl[(4-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase ID: 836702
• Molecular Formular: C31H41N5O2
• Molecular Mass: 515.68954
• Monoisotopic Mass: 515.32602558
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C1N(C)CCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C31H41N5O2/c1-33(24-26-10-13-29-27(22-26)6-5-14-32-29)23-25-8-11-28(12-9-25)38-21-20-35-16-18-36(19-17-35)31(37)30-7-3-4-15-34(30)2/h5-6,8-14,22,30H,3-4,7,15-21,23-24H2,1-2H3
• InChIKey: VRTBMOBVTDDRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC Traditional name: methyl[(4-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• Synonyms: N-methyl-1-[4-(2-{4-[(1-methyl-2-piperidinyl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6312964
• LogD (pH = 7.4): 1.7343597
• Log P: 3.6855783
• Molar Refractivity: 153.2545 cm^3
• Polarizability: 61.0547 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.66
• LOG S: -1.64
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 9