N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 855381
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H29N5O4/c28-21(25-18-4-5-19-20(14-18)31-13-12-30-19)6-3-17-7-10-26(11-8-17)22(29)2-1-9-27-16-23-15-24-27/h4-5,14-17H,1-3,6-13H2,(H,25,28)
• InChIKey: VTFNLXWRCSYWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.012123
• LogD (pH = 7.4): 1.0123651
• Log P: 1.0123682
• Molar Refractivity: 128.0828 cm^3
• Polarizability: 43.983944 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -4.35
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8