N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 495018
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C23H36N4O3/c1-25(16-11-21-8-2-3-13-24-21)22(28)10-9-20-7-6-14-26(19-20)23(29)12-17-27-15-4-5-18-30-27/h2-3,8,13,20H,4-7,9-12,14-19H2,1H3
• InChIKey: BGTUIHKJHKCIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.76977026
• LogD (pH = 7.4): 0.8137746
• Log P: 0.8143669
• Molar Refractivity: 116.6104 cm^3
• Polarizability: 45.7595 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.17
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9