2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine

• ChemBase ID: 834158
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2OCCNC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)C1CNCCO1
• InChI: InChI=1S/C19H25N5O2/c25-19(17-13-21-8-12-26-17)23-9-3-16(4-10-23)18-22-7-11-24(18)14-15-1-5-20-6-2-15/h1-2,5-7,11,16-17,21H,3-4,8-10,12-14H2
• InChIKey: LOGSIGKAHBWMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine
• IUPAC Traditional name: 2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}morpholine
• Synonyms: 2-({4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.992138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.199268
• LogD (pH = 7.4): -0.6064841
• Log P: -0.07625617
• Molar Refractivity: 97.7575 cm^3
• Polarizability: 37.990963 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.93
• LOG S: -1.01
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4