N-[2-(dimethylamino)ethyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 795157
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(CCC(CC1)CCC(=O)NCCN(C)C)C(COc1ccccc1)C
• Canonical SMILES: CC(N1CCC(CC1)CCC(=O)NCCN(C)C)COc1ccccc1
• InChI: InChI=1S/C21H35N3O2/c1-18(17-26-20-7-5-4-6-8-20)24-14-11-19(12-15-24)9-10-21(25)22-13-16-23(2)3/h4-8,18-19H,9-17H2,1-3H3,(H,22,25)
• InChIKey: IWOGEJLMFOSIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(1-methyl-2-phenoxyethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.185019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8080432
• LogD (pH = 7.4): -0.60764134
• Log P: 2.392453
• Molar Refractivity: 107.2551 cm^3
• Polarizability: 42.170475 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -2.3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9