(2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 696602
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12c(non1)ccc(c2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc2c(c1)non2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-28-13-12-26-10-6-19(7-11-26)16-27(15-18-4-8-23-9-5-18)17-20-2-3-21-22(14-20)25-29-24-21/h2-5,8-9,14,19H,6-7,10-13,15-17H2,1H3
• InChIKey: ZPKKDFOOIINFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.184313
• LogD (pH = 7.4): -1.0055081
• Log P: 2.2118974
• Molar Refractivity: 114.4458 cm^3
• Polarizability: 44.939163 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.58
• LOG S: -0.13
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 8