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

• ChemBase ID: 314199
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H29N7O/c28-20(16-27-19(22-23-24-27)15-25-10-4-5-11-25)21-18-8-12-26(13-9-18)14-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,28)
• InChIKey: LATLIMMQFWGZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.8673505
• Log P: 0.4190684
• Molar Refractivity: 121.8125 cm^3
• Polarizability: 41.73039 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.201486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4517958

供应商提供(Chembridge)

• Log P: 0.83
• LOG S: -1.21
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1