N-(pyridin-2-ylmethyl)-3-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 559595
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N3O3/c29-23(27-17-19-6-1-2-12-26-19)18-5-3-7-21(15-18)31-20-8-13-28(14-9-20)24(30)22-16-25(22)10-4-11-25/h1-3,5-7,12,15,20,22H,4,8-11,13-14,16-17H2,(H,27,29)
• InChIKey: ZIJJWKWOZSPVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-3-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-3-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• Synonyms: N-(2-pyridinylmethyl)-3-{[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.061598
• LogD (pH = 7.4): 2.0793378
• Log P: 2.079569
• Molar Refractivity: 117.3738 cm^3
• Polarizability: 45.49417 Å^3
• Polar Surface Area: 71.53 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: 1.42
• LOG S: -6.19
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6