N-(4-methoxyphenyl)-1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-3-amine

• ChemBase ID: 697742
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)23-13-10-17(11-14-23)21(25)24-12-4-5-19(15-24)22-18-6-8-20(26-3)9-7-18/h6-9,16-17,19,22H,4-5,10-15H2,1-3H3
• InChIKey: DWQRCOKEQZJNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: 1-(1-isopropylpiperidine-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[(1-isopropyl-4-piperidinyl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3380151
• LogD (pH = 7.4): 0.3285617
• Log P: 2.259465
• Molar Refractivity: 107.1102 cm^3
• Polarizability: 41.04592 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3