N-(1-benzylpiperidin-4-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase ID: 861957
• Molecular Formular: C31H38N4O4
• Molecular Mass: 530.65782
• Monoisotopic Mass: 530.28930572
• SMILES: c1(c(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc(n1)c1c(OC)cccc1)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H38N4O4/c1-34(21-25-22-38-18-19-39-25)30-27(12-13-28(33-30)26-10-6-7-11-29(26)37-2)31(36)32-24-14-16-35(17-15-24)20-23-8-4-3-5-9-23/h3-13,24-25H,14-22H2,1-2H3,(H,32,36)
• InChIKey: AJJGTUONBPTWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351433
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9961313
• LogD (pH = 7.4): 2.7377567
• Log P: 3.9533658
• Molar Refractivity: 153.6976 cm^3
• Polarizability: 60.024387 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.17
• LOG S: -5.39
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 8