N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 384623
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H27N5O2/c26-20(21-14-17-9-8-16-6-2-3-7-19(16)27-17)18-15-25(23-22-18)13-12-24-10-4-1-5-11-24/h2-3,6-7,15,17H,1,4-5,8-14H2,(H,21,26)/t17-/m1/s1
• InChIKey: YKRROHXQGLUBCS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6967325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4062498
• LogD (pH = 7.4): 1.3279109
• Log P: 2.537681
• Molar Refractivity: 115.2156 cm^3
• Polarizability: 39.553467 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -4.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6