N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(1H-1,2,3-benzotriazol-1-yl)propanamide

• ChemBase ID: 350384
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1nc2c(n1CCC(=O)N[C@@H]1[C@H](NC3CCN(C(=O)C)CC3)CC1)cccc2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H28N6O2/c1-14(27)25-11-8-15(9-12-25)21-16-6-7-17(16)22-20(28)10-13-26-19-5-3-2-4-18(19)23-24-26/h2-5,15-17,21H,6-13H2,1H3,(H,22,28)/t16-,17+/m1/s1
• InChIKey: ACWDQTDGMGQXSM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(1H-1,2,3-benzotriazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(1,2,3-benzotriazol-1-yl)propanamide
• Synonyms: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-3-(1H-1,2,3-benzotriazol-1-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.26
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.06

JChem

• Molar Refractivity: 116.1051 cm^3
• Polarizability: 42.037678 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.561145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2180939
• LogD (pH = 7.4): -2.2225845
• Log P: -0.028683608