methyl 3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 550286
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-31(21-23-11-15-30-16-12-23)27(19-22-7-4-3-5-8-22)24-13-17-32(18-14-24)28(33)25-9-6-10-26(20-25)29(34)35-2/h3-12,15-16,20,24,27H,13-14,17-19,21H2,1-2H3
• InChIKey: GORLCSMTDUMSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 3-[(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92640495
• LogD (pH = 7.4): 2.1155229
• Log P: 4.341824
• Molar Refractivity: 138.7177 cm^3
• Polarizability: 53.16475 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.55
• LOG S: -4.82
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8