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

• ChemBase ID: 769113
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cncn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H33N5O2/c1-3-26(22(28)10-13-27-18-23-17-24-27)16-20-7-5-11-25(15-20)12-9-19-6-4-8-21(14-19)29-2/h4,6,8,14,17-18,20H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: FQTQEMFKBYOSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3363605
• LogD (pH = 7.4): 0.30122414
• Log P: 1.8112264
• Molar Refractivity: 127.2848 cm^3
• Polarizability: 44.235424 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.42
• LOG S: -2.2
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8