N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 668188
• Molecular Formular: C18H33N7O2
• Molecular Mass: 379.50032
• Monoisotopic Mass: 379.26957333
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C18H33N7O2/c1-22(13-16-5-9-23(10-6-16)11-12-27-2)18(26)15-25-17(19-20-21-25)14-24-7-3-4-8-24/h16H,3-15H2,1-2H3
• InChIKey: TZHSXKVLJPPOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 8
• H Donor: 0
• Log P: 0.14
• LOG S: 0.87
• Polar Surface Area: 79.62 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -4.6699424
• LogD (pH = 7.4): -2.1452575
• Log P: -0.6681034
• Molar Refractivity: 117.9581 cm^3
• Polarizability: 40.225998 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 9