3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 369872
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1Cc2c(C1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C27H29N3O2/c31-27(29-19-23-9-3-4-13-28-23)22-8-5-10-26(18-22)32-25-11-14-30(15-12-25)24-16-20-6-1-2-7-21(20)17-24/h1-10,13,18,24-25H,11-12,14-17,19H2,(H,29,31)
• InChIKey: HVUYWPLFCAGOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34383067
• LogD (pH = 7.4): 1.8959397
• Log P: 3.6177595
• Molar Refractivity: 126.2283 cm^3
• Polarizability: 48.621048 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -6.2
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6