N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase ID: 336587
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1n(ccc1)CCCN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)CCCn2cccn2)C)ccc1OC
• InChI: InChI=1S/C22H34N4O2/c1-24(16-10-19-8-9-21(27-2)22(17-19)28-3)20-7-4-12-25(18-20)13-6-15-26-14-5-11-23-26/h5,8-9,11,14,17,20H,4,6-7,10,12-13,15-16,18H2,1-3H3
• InChIKey: YHGVFJXRBUYGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3231019
• LogD (pH = 7.4): 0.2054753
• Log P: 2.661711
• Molar Refractivity: 125.3702 cm^3
• Polarizability: 44.19365 Å^3
• Polar Surface Area: 42.76 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: 3.25
• LOG S: -2.19
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8