3-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 519806
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O/c1-19-6-14-26(15-7-19)23(28)21-5-3-11-27(18-21)22-8-12-25(13-9-22)17-20-4-2-10-24-16-20/h2,4,10,16,19,21-22H,3,5-9,11-15,17-18H2,1H3
• InChIKey: XJABQJZRWVQPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-[(4-methylpiperidin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8706822
• LogD (pH = 7.4): -0.9440242
• Log P: 1.7305892
• Molar Refractivity: 114.429 cm^3
• Polarizability: 44.658257 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -2.75
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4