3-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 774233
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H29N3O3/c1-17(16-27-2)25-11-8-20(9-12-25)28-21-7-3-6-19(13-21)22(26)24-15-18-5-4-10-23-14-18/h3-7,10,13-14,17,20H,8-9,11-12,15-16H2,1-2H3,(H,24,26)
• InChIKey: PVASGPNSVLGNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-{[1-(2-methoxy-1-methylethyl)-4-piperidinyl]oxy}-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2880228
• LogD (pH = 7.4): 0.49565583
• Log P: 1.7930973
• Molar Refractivity: 109.8654 cm^3
• Polarizability: 42.432705 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.81
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7