N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 817631
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: n1nn(cn1)CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cnnn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H32N6O2/c1-3-26(21(28)10-13-27-17-22-23-24-27)16-19-7-5-11-25(15-19)12-9-18-6-4-8-20(14-18)29-2/h4,6,8,14,17,19H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: GTWZSGLUITYHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6979922
• LogD (pH = 7.4): -0.060647324
• Log P: 1.4493519
• Molar Refractivity: 126.6839 cm^3
• Polarizability: 43.38181 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.41
• LOG S: -1.74
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8