1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 529976
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)COCC2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)COCC1CCCCO1
• InChI: InChI=1S/C21H29N3O3/c1-15-5-4-7-18-20(15)23-21(22-18)16-8-10-24(11-9-16)19(25)14-26-13-17-6-2-3-12-27-17/h4-5,7,16-17H,2-3,6,8-14H2,1H3,(H,22,23)
• InChIKey: WGUZQYTVFYSENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 4-methyl-2-{1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9431001
• LogD (pH = 7.4): 2.2913237
• Log P: 2.2985463
• Molar Refractivity: 103.757 cm^3
• Polarizability: 41.480442 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.09
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5