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

• ChemBase ID: 688058
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1n(ccc1C)CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-19-10-15-27(24-19)16-12-23(28)25(2)17-20-7-6-13-26(18-20)14-11-21-8-4-5-9-22(21)29-3/h4-5,8-10,15,20H,6-7,11-14,16-18H2,1-3H3
• InChIKey: FTLBGKXPBPOVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.89974403
• LogD (pH = 7.4): 0.72063905
• Log P: 2.2723083
• Molar Refractivity: 127.9536 cm^3
• Polarizability: 45.03814 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.65
• LOG S: -3.79
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0