N-(1,4-dioxan-2-ylmethyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 858119
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: c1(C(=O)NCC2OCCOC2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCC1COCCO1
• InChI: InChI=1S/C23H29N3O4/c27-23(25-15-20-17-28-13-14-29-20)21-6-1-2-7-22(21)30-19-8-11-26(12-9-19)16-18-5-3-4-10-24-18/h1-7,10,19-20H,8-9,11-17H2,(H,25,27)
• InChIKey: ORRWQWYIDLEFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.101223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30979505
• LogD (pH = 7.4): 1.1214216
• Log P: 1.2992607
• Molar Refractivity: 113.6691 cm^3
• Polarizability: 44.24932 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -3.49
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7