3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 779845
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1nc2c(n1CCC(=O)N1CC(N3CCC(CC3)CO)CCC1)cccc2
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c26-15-16-7-11-23(12-8-16)17-4-3-10-24(14-17)20(27)9-13-25-19-6-2-1-5-18(19)21-22-25/h1-2,5-6,16-17,26H,3-4,7-15H2
• InChIKey: QXSWGVSEOGMRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: {1'-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0094812
• LogD (pH = 7.4): -0.3163892
• Log P: 1.0432332
• Molar Refractivity: 115.4463 cm^3
• Polarizability: 41.446728 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.08
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5