ethyl 1-(1-carbamoylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 501536
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C24H35N3O4/c1-2-31-22(29)24(12-6-10-19-8-4-3-5-9-19)13-16-26(17-14-24)21(28)20-11-7-15-27(18-20)23(25)30/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H2,25,30)
• InChIKey: DHUBCYCSNVQPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-carbamoylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-carbamoylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.787669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.552282
• LogD (pH = 7.4): 2.5522828
• Log P: 2.5522828
• Molar Refractivity: 119.0781 cm^3
• Polarizability: 46.275005 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -4.28
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6