N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase ID: 859040
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-15-18(12-23-24(15)2)14-25-7-5-6-16(13-25)11-22-21(26)17-8-19(27-3)10-20(9-17)28-4/h8-10,12,16H,5-7,11,13-14H2,1-4H3,(H,22,26)
• InChIKey: SLFQURHBMMFYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1731836
• LogD (pH = 7.4): 0.5925209
• Log P: 1.6130778
• Molar Refractivity: 121.7955 cm^3
• Polarizability: 41.813927 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -4.12
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5