1-[3-({[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 514039
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c(n(c2c1cccc2)C)CNCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N5O/c1-24-18-9-3-2-8-17(18)23-19(24)13-21-12-15-6-4-10-22-20(15)25-11-5-7-16(26)14-25/h2-4,6,8-10,16,21,26H,5,7,11-14H2,1H3
• InChIKey: VOSDRUJLLGPDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: 1-[3-({[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-2-pyridinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50556475
• LogD (pH = 7.4): 1.9376463
• Log P: 2.09946
• Molar Refractivity: 103.1415 cm^3
• Polarizability: 40.5589 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -3.62
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5