N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 495743
• Molecular Formular: C19H25N9O
• Molecular Mass: 395.4615
• Monoisotopic Mass: 395.21820647
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H25N9O/c20-12-15-4-3-7-21-19(15)27-10-5-16(6-11-27)22-18(29)14-28-17(23-24-25-28)13-26-8-1-2-9-26/h3-4,7,16H,1-2,5-6,8-11,13-14H2,(H,22,29)
• InChIKey: KDYHEGUATUKKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960928
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.078412
• LogD (pH = 7.4): -0.21752383
• Log P: -0.18140322
• Molar Refractivity: 121.5766 cm^3
• Polarizability: 40.48599 Å^3
• Polar Surface Area: 115.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.04
• LOG S: -3.62
• Polar Surface Area: 115.86 Å^2
• Rotatable Bonds: 6