N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 518508
• Molecular Formular: C27H38N4O3
• Molecular Mass: 466.61562
• Monoisotopic Mass: 466.2943911
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3c(c(OC)ccc3)OC)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C27H38N4O3/c1-4-29-16-18-31(19-17-29)27(32)21-8-10-24(11-9-21)30-14-12-23(13-15-30)28-20-22-6-5-7-25(33-2)26(22)34-3/h5-11,23,28H,4,12-20H2,1-3H3
• InChIKey: BWRBBRWGEYCYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-(2,3-dimethoxybenzyl)-1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1135309
• LogD (pH = 7.4): 0.8001796
• Log P: 2.6360984
• Molar Refractivity: 137.8525 cm^3
• Polarizability: 52.62173 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -3.59
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5