1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol

• ChemBase ID: 521595
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCC2(CCN(CC2)C)O)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C20H35N5O/c1-4-5-18-14-19(23-16(2)22-18)25-10-6-17(7-11-25)21-15-20(26)8-12-24(3)13-9-20/h14,17,21,26H,4-13,15H2,1-3H3
• InChIKey: JOQGYPJKNUTBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol
• Synonyms: 1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339128
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.305565
• LogD (pH = 7.4): -2.7306106
• Log P: 1.427021
• Molar Refractivity: 107.6976 cm^3
• Polarizability: 41.19888 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -1.86
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6