3-(4-{2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase ID: 509930
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)cccc2
• InChI: InChI=1S/C29H32N4O2/c1-31(2)24-8-6-7-22(20-24)29(34)32-17-15-23(16-18-32)33-27-10-5-4-9-26(27)30-28(33)19-21-11-13-25(35-3)14-12-21/h4-14,20,23H,15-19H2,1-3H3
• InChIKey: FEKJFCADAAJVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC Traditional name: 3-(4-{2-[(4-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• Synonyms: 3-({4-[2-(4-methoxybenzyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.103479
• LogD (pH = 7.4): 4.4904666
• Log P: 4.498832
• Molar Refractivity: 140.3124 cm^3
• Polarizability: 54.27185 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.52
• LOG S: -6.84
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4