1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 491914
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21(15-7-3-2-4-8-15)17-16(9-5-11-20-17)18(24)22-12-6-10-19(25,13-22)14-23/h5,9,11,15,23,25H,2-4,6-8,10,12-14H2,1H3
• InChIKey: ZJGJVWVJSOEYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}carbonyl)-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4214878
• LogD (pH = 7.4): 1.5623126
• Log P: 1.564467
• Molar Refractivity: 98.2146 cm^3
• Polarizability: 37.143044 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.25
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4