1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase ID: 466978
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(C2CC2)ncn1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc(c2)C2CC2)C)ccc1OC
• InChI: InChI=1S/C23H32N4O2/c1-26(12-10-17-6-9-21(28-2)22(13-17)29-3)19-5-4-11-27(15-19)23-14-20(18-7-8-18)24-16-25-23/h6,9,13-14,16,18-19H,4-5,7-8,10-12,15H2,1-3H3
• InChIKey: OTLJBFDMLQATTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• Synonyms: 1-(6-cyclopropyl-4-pyrimidinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.2089354
• LogD (pH = 7.4): 1.8614391
• Log P: 3.8454041
• Molar Refractivity: 116.9794 cm^3
• Polarizability: 44.473717 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -3.76
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8