4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 644327
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(C(=O)N(C)C)cc3)CC1)cccc2
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C23H30N6O/c1-27(2)23(30)18-8-10-20(11-9-18)28-16-12-19(13-17-28)24-14-5-15-29-22-7-4-3-6-21(22)25-26-29/h3-4,6-11,19,24H,5,12-17H2,1-2H3
• InChIKey: NOYSRYYOURGFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[3-(1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8969193
• LogD (pH = 7.4): -0.47704583
• Log P: 2.3364334
• Molar Refractivity: 131.6853 cm^3
• Polarizability: 46.476643 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -4.98
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7